4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C251H153N17OS — CID 157454913

IUPAC4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)s2)cc1.c1ccc2c(c1)nc(-c1ccc3c4ccccc4n4c5ccccc5nc4c3c1)n1c3ccccc3nc21.c1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccccc3n21.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)c4ccccc34)ccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)ccc34)ccc2c1.c1ccc2oc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)cc3)nc2c1
InChIInChI=1S/C59H36N2.C49H30N2.C38H23N3O.C37H23N3.C35H22N2S.C33H19N5/c1-3-13-41-33-45(27-25-37(41)11-1)57-49-16-5-6-17-50(49)58(46-28-26-38-12-2-4-14-42(38)34-46)52-35-43(30-32-51(52)57)39-21-23-40(24-22-39)44-29-31-47-48-15-7-9-19-55(48)61-56-20-10-8-18-54(56)60-59(61)53(47)36-44;1-2-12-34-29-36(26-23-31(34)11-1)48-41-16-5-3-14-39(41)47(40-15-4-6-17-42(40)48)33-24-21-32(22-25-33)35-27-28-37-38-13-7-9-19-45(38)51-46-20-10-8-18-44(46)50-49(51)43(37)30-35;1-4-10-34-30(7-1)29-22-21-28(23-31(29)37-39-32-8-2-5-11-35(32)41(34)37)26-15-13-24(14-16-26)25-17-19-27(20-18-25)38-40-33-9-3-6-12-36(33)42-38;1-7-15-35-28(9-1)27-22-19-25(23-31(27)37-38-32-12-4-8-16-36(32)40(35)37)24-17-20-26(21-18-24)39-33-13-5-2-10-29(33)30-11-3-6-14-34(30)39;1-2-8-24(9-3-1)33-20-21-34(38-33)25-16-14-23(15-17-25)26-18-19-27-28-10-4-6-12-31(28)37-32-13-7-5-11-30(32)36-35(37)29(27)22-26;1-3-11-25-23(10-1)32-35-27-13-5-8-16-30(27)38(32)31(34-25)20-17-18-21-22-9-2-6-14-28(22)37-29-15-7-4-12-26(29)36-33(37)24(21)19-20/h1-36H;1-30H;1-23H;1-23H;1-22H;1-19H
InChIKeyBTFYIEOVKUBPOG-UHFFFAOYSA-N
MW3455.17 g/mol
LogP66.49
Rot. Bonds16

About 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 157454913) has the molecular formula C251H153N17OS and a molecular weight of 3455.17 g/mol. Its IUPAC name is 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID157454913
Molecular FormulaC251H153N17OS
Molecular Weight3455.17 g/mol
Exact Mass3452.22
IUPAC Name4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)s2)cc1.c1ccc2c(c1)nc(-c1ccc3c4ccccc4n4c5ccccc5nc4c3c1)n1c3ccccc3nc21.c1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccccc3n21.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)c4ccccc34)ccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)ccc34)ccc2c1.c1ccc2oc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)cc3)nc2c1
InChIInChI=1S/C59H36N2.C49H30N2.C38H23N3O.C37H23N3.C35H22N2S.C33H19N5/c1-3-13-41-33-45(27-25-37(41)11-1)57-49-16-5-6-17-50(49)58(46-28-26-38-12-2-4-14-42(38)34-46)52-35-43(30-32-51(52)57)39-21-23-40(24-22-39)44-29-31-47-48-15-7-9-19-55(48)61-56-20-10-8-18-54(56)60-59(61)53(47)36-44;1-2-12-34-29-36(26-23-31(34)11-1)48-41-16-5-3-14-39(41)47(40-15-4-6-17-42(40)48)33-24-21-32(22-25-33)35-27-28-37-38-13-7-9-19-45(38)51-46-20-10-8-18-44(46)50-49(51)43(37)30-35;1-4-10-34-30(7-1)29-22-21-28(23-31(29)37-39-32-8-2-5-11-35(32)41(34)37)26-15-13-24(14-16-26)25-17-19-27(20-18-25)38-40-33-9-3-6-12-36(33)42-38;1-7-15-35-28(9-1)27-22-19-25(23-31(27)37-38-32-12-4-8-16-36(32)40(35)37)24-17-20-26(21-18-24)39-33-13-5-2-10-29(33)30-11-3-6-14-34(30)39;1-2-8-24(9-3-1)33-20-21-34(38-33)25-16-14-23(15-17-25)26-18-19-27-28-10-4-6-12-31(28)37-32-13-7-5-11-30(32)36-35(37)29(27)22-26;1-3-11-25-23(10-1)32-35-27-13-5-8-16-30(27)38(32)31(34-25)20-17-18-21-22-9-2-6-14-28(22)37-29-15-7-4-12-26(29)36-33(37)24(21)19-20/h1-36H;1-30H;1-23H;1-23H;1-22H;1-19H
InChIKeyBTFYIEOVKUBPOG-UHFFFAOYSA-N
XLogP66.49
TPSA164.95 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms270
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003455.17
LogP ≤ 566.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 157454913) is 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2ccc(-c3ccc(-c4ccc5c6ccccc6n6c7ccccc7nc6c5c4)cc3)s2)cc1.c1ccc2c(c1)nc(-c1ccc3c4ccccc4n4c5ccccc5nc4c3c1)n1c3ccccc3nc21.c1ccc2c(c1)nc1c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc3c3ccccc3n21.c1ccc2cc(-c3c4ccccc4c(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)c4ccccc34)ccc2c1.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)ccc34)ccc2c1.c1ccc2oc(-c3ccc(-c4ccc(-c5ccc6c7ccccc7n7c8ccccc8nc7c6c5)cc4)cc3)nc2c1.
What is the InChIKey of 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is BTFYIEOVKUBPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2.C49H30N2.C38H23N3O.C37H23N3.C35H22N2S.C33H19N5/c1-3-13-41-33-45(27-25-37(41)11-1)57-49-16-5-6-17-50(49)58(46-28-26-38-12-2-4-14-42(38)34-46)52-35-43(30-32-51(52)57)39-21-23-40(24-22-39)44-29-31-47-48-15-7-9-19-55(48)61-56-20-10-8-18-54(56)60-59(61)53(47)36-44;1-2-12-34-29-36(26-23-31(34)11-1)48-41-16-5-3-14-39(41)47(40-15-4-6-17-42(40)48)33-24-21-32(22-25-33)35-27-28-37-38-13-7-9-19-45(38)51-46-20-10-8-18-44(46)50-49(51)43(37)30-35;1-4-10-34-30(7-1)29-22-21-28(23-31(29)37-39-32-8-2-5-11-35(32)41(34)37)26-15-13-24(14-16-26)25-17-19-27(20-18-25)38-40-33-9-3-6-12-36(33)42-38;1-7-15-35-28(9-1)27-22-19-25(23-31(27)37-38-32-12-4-8-16-36(32)40(35)37)24-17-20-26(21-18-24)39-33-13-5-2-10-29(33)30-11-3-6-14-34(30)39;1-2-8-24(9-3-1)33-20-21-34(38-33)25-16-14-23(15-17-25)26-18-19-27-28-10-4-6-12-31(28)37-32-13-7-5-11-30(32)36-35(37)29(27)22-26;1-3-11-25-23(10-1)32-35-27-13-5-8-16-30(27)38(32)31(34-25)20-17-18-21-22-9-2-6-14-28(22)37-29-15-7-4-12-26(29)36-33(37)24(21)19-20/h1-36H;1-30H;1-23H;1-23H;1-22H;1-19H.
What are the key properties of 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 3455.17 g/mol, XLogP of 66.49, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazolo[1,2-c]quinazolin-6-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-(4-carbazol-9-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;2-[4-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)phenyl]phenyl]-1,3-benzoxazole;4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;4-[4-(5-phenylthiophen-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 157454913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).