CID 167534241

C267H168N16 — CID 167534241

IUPAC—
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)ccc5ccccc45)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-n5c6ccccc6c6ccc7ccccc7c65)cc4)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c4ccccc4c4ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4ccccc34)n2)cc1
InChIInChI=1S/C63H39N3.C58H35N3.C56H37N3.C47H30N4.C43H27N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62;1-3-18-37(19-4-1)55-59-56(38-20-5-2-6-21-38)61-57(60-55)53-40-22-8-7-17-36(40)31-33-41(53)39-32-34-45-44-25-13-15-29-49(44)58(51(45)35-39)50-30-16-14-28-48(50)52-46-26-11-9-23-42(46)43-24-10-12-27-47(43)54(52)58;1-5-18-38(19-6-1)39-32-34-42(35-33-39)54-57-53(41-21-7-2-8-22-41)58-55(59-54)52-45-27-14-13-20-40(45)36-37-47(52)46-29-17-31-50-51(46)48-28-15-16-30-49(48)56(50,43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-3-15-34(16-4-1)45-48-46(35-17-5-2-6-18-35)50-47(49-45)43-37-19-9-7-13-31(37)25-29-38(43)33-23-27-36(28-24-33)51-42-22-12-11-21-40(42)41-30-26-32-14-8-10-20-39(32)44(41)51;1-3-14-29(15-4-1)41-44-42(30-16-5-2-6-17-30)46-43(45-41)40-32-18-8-7-13-28(32)23-25-33(40)31-24-26-38-36-21-10-9-19-34(36)35-20-11-12-22-37(35)39(38)27-31/h1-39H;1-35H;1-37H;1-30H;1-27H
InChIKeyAJFBFTXPANTNFH-UHFFFAOYSA-N
MW3600.39 g/mol
LogP65.89
Rot. Bonds24

About CID 167534241

CID 167534241 (PubChem CID 167534241) has the molecular formula C267H168N16 and a molecular weight of 3600.39 g/mol.

Molecular Properties

Compound NameCID 167534241
PubChem CID167534241
Molecular FormulaC267H168N16
Molecular Weight3600.39 g/mol
Exact Mass3597.36
IUPAC Name—
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)ccc5ccccc45)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-n5c6ccccc6c6ccc7ccccc7c65)cc4)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c4ccccc4c4ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4ccccc34)n2)cc1
InChIInChI=1S/C63H39N3.C58H35N3.C56H37N3.C47H30N4.C43H27N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62;1-3-18-37(19-4-1)55-59-56(38-20-5-2-6-21-38)61-57(60-55)53-40-22-8-7-17-36(40)31-33-41(53)39-32-34-45-44-25-13-15-29-49(44)58(51(45)35-39)50-30-16-14-28-48(50)52-46-26-11-9-23-42(46)43-24-10-12-27-47(43)54(52)58;1-5-18-38(19-6-1)39-32-34-42(35-33-39)54-57-53(41-21-7-2-8-22-41)58-55(59-54)52-45-27-14-13-20-40(45)36-37-47(52)46-29-17-31-50-51(46)48-28-15-16-30-49(48)56(50,43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-3-15-34(16-4-1)45-48-46(35-17-5-2-6-18-35)50-47(49-45)43-37-19-9-7-13-31(37)25-29-38(43)33-23-27-36(28-24-33)51-42-22-12-11-21-40(42)41-30-26-32-14-8-10-20-39(32)44(41)51;1-3-14-29(15-4-1)41-44-42(30-16-5-2-6-17-30)46-43(45-41)40-32-18-8-7-13-28(32)23-25-33(40)31-24-26-38-36-21-10-9-19-34(36)35-20-11-12-22-37(35)39(38)27-31/h1-39H;1-35H;1-37H;1-30H;1-27H
InChIKeyAJFBFTXPANTNFH-UHFFFAOYSA-N
XLogP65.89
TPSA198.28 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms283
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003600.39
LogP ≤ 565.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;9-[4-[1-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]phenyl]carbazole;2'-[1-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene];2-phenyl-4-(4-phenylphenyl)-6-[4-(2-triphenylen-2-ylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 165095748
2-[2-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[2-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2,4-diphenyl-6-[2-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-(2-triphenylen-2-ylnaphthalen-1-yl)-1,3,5-triazine
CID 157487558
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,3'-hexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene]-2-yl]carbazole
CID 134167921
2,4-diphenyl-6-(3-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-2-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(3-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(3-triphenylen-2-ylnaphthalen-2-yl)-1,3,5-triazine;2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 161122292
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 88886982
2,4-diphenyl-6-[3-[2-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[2-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;2'-[1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158048314
2-[6-[3-[4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-9-phenylfluoren-9-yl]phenyl]-2-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167177308
12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-(11-phenylindolo[2,3-a]carbazol-12-yl)-9,9'-spirobi[fluorene]-2'-yl]-11-phenylindolo[2,3-a]carbazole
CID 88886983
9-[4-[4-(9,9-diphenylfluoren-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 126543721
12'-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014741
12-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 169037030
2-[2-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[2-(9,9-diphenylfluoren-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2'-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 157246893

Frequently Asked Questions

What is the IUPAC name of CID 167534241?
The IUPAC name of CID 167534241 (CID 167534241) is not available.
What is the SMILES notation for CID 167534241?
The canonical SMILES for CID 167534241 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4c(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)ccc5ccccc45)n3)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-n5c6ccccc6c6ccc7ccccc7c65)cc4)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c4ccccc4c4ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4C54c5ccccc5-c5ccccc54)ccc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc4ccccc34)n2)cc1.
What is the InChIKey of CID 167534241?
The InChIKey is AJFBFTXPANTNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3.C58H35N3.C56H37N3.C47H30N4.C43H27N3/c1-3-20-41(21-4-1)59-64-60(42-22-5-2-6-23-42)66-61(65-59)58-44-24-8-7-19-40(44)35-37-45(58)43-36-38-56-57(39-43)63(52-31-15-11-27-48(52)49-28-12-16-32-53(49)63)55-34-18-17-33-54(55)62(56)50-29-13-9-25-46(50)47-26-10-14-30-51(47)62;1-3-18-37(19-4-1)55-59-56(38-20-5-2-6-21-38)61-57(60-55)53-40-22-8-7-17-36(40)31-33-41(53)39-32-34-45-44-25-13-15-29-49(44)58(51(45)35-39)50-30-16-14-28-48(50)52-46-26-11-9-23-42(46)43-24-10-12-27-47(43)54(52)58;1-5-18-38(19-6-1)39-32-34-42(35-33-39)54-57-53(41-21-7-2-8-22-41)58-55(59-54)52-45-27-14-13-20-40(45)36-37-47(52)46-29-17-31-50-51(46)48-28-15-16-30-49(48)56(50,43-23-9-3-10-24-43)44-25-11-4-12-26-44;1-3-15-34(16-4-1)45-48-46(35-17-5-2-6-18-35)50-47(49-45)43-37-19-9-7-13-31(37)25-29-38(43)33-23-27-36(28-24-33)51-42-22-12-11-21-40(42)41-30-26-32-14-8-10-20-39(32)44(41)51;1-3-14-29(15-4-1)41-44-42(30-16-5-2-6-17-30)46-43(45-41)40-32-18-8-7-13-28(32)23-25-33(40)31-24-26-38-36-21-10-9-19-34(36)35-20-11-12-22-37(35)39(38)27-31/h1-39H;1-35H;1-37H;1-30H;1-27H.
What are the key properties of CID 167534241?
CID 167534241 has a molecular weight of 3600.39 g/mol, XLogP of 65.89, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167534241 is sourced from PubChem (CID 167534241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).