5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C118H83BN4S2 — CID 177265692

IUPAC5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccc5sc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C118H83BN4S2/c1-116(2,3)74-58-85(66-24-12-10-13-25-66)114(87(60-74)72-44-54-103-89(56-72)79-32-16-18-38-101(79)124-103)122-97-64-77(120-93-50-40-68-28-20-34-81-82-35-21-29-69-41-51-94(120)110(106(69)82)109(93)105(68)81)46-48-91(97)119-92-49-47-78(121-95-52-42-70-30-22-36-83-84-37-23-31-71-43-53-96(121)112(108(71)84)111(95)107(70)83)65-98(92)123(100-63-76(118(7,8)9)62-99(122)113(100)119)115-86(67-26-14-11-15-27-67)59-75(117(4,5)6)61-88(115)73-45-55-104-90(57-73)80-33-17-19-39-102(80)125-104/h10-65H,1-9H3
InChIKeyDIVIZYDVXWWUPE-UHFFFAOYSA-N
MW1631.94 g/mol
LogP31.93
Rot. Bonds8

About 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177265692) has the molecular formula C118H83BN4S2 and a molecular weight of 1631.94 g/mol. Its IUPAC name is 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID177265692
Molecular FormulaC118H83BN4S2
Molecular Weight1631.94 g/mol
Exact Mass1630.62
IUPAC Name5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccc5sc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3sc4ccccc4c3c2)c1
InChIInChI=1S/C118H83BN4S2/c1-116(2,3)74-58-85(66-24-12-10-13-25-66)114(87(60-74)72-44-54-103-89(56-72)79-32-16-18-38-101(79)124-103)122-97-64-77(120-93-50-40-68-28-20-34-81-82-35-21-29-69-41-51-94(120)110(106(69)82)109(93)105(68)81)46-48-91(97)119-92-49-47-78(121-95-52-42-70-30-22-36-83-84-37-23-31-71-43-53-96(121)112(108(71)84)111(95)107(70)83)65-98(92)123(100-63-76(118(7,8)9)62-99(122)113(100)119)115-86(67-26-14-11-15-27-67)59-75(117(4,5)6)61-88(115)73-45-55-104-90(57-73)80-33-17-19-39-102(80)125-104/h10-65H,1-9H3
InChIKeyDIVIZYDVXWWUPE-UHFFFAOYSA-N
XLogP31.93
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001631.94
LogP ≤ 531.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265928
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-14-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-8-(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177265930
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265931
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-4-(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177265868
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265764
12,37,44-tritert-butyl-10,39-diphenyl-5,51-bis(4-phenylcarbazol-9-yl)-56-thia-8,41-diaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaene
CID 177107602
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177265801
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8,14-bis[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265745
8-[2-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-4-tert-butyl-6-(4-tert-butylphenyl)phenyl]-14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-yl)-11-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265921
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265887
5-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-17-carbazol-9-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177265799
17-(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-8-[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-14-(2,6-diphenylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 177265681

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177265692) is 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccc6cccc7c8cccc9ccc4c(c98)c5c67)ccc3B3c4ccc(-n5c6ccc7cccc8c9cccc%10ccc5c(c%109)c6c78)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccc5sc6ccccc6c5c4)c4cc(C(C)(C)C)cc2c43)c(-c2ccc3sc4ccccc4c3c2)c1.
What is the InChIKey of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is DIVIZYDVXWWUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H83BN4S2/c1-116(2,3)74-58-85(66-24-12-10-13-25-66)114(87(60-74)72-44-54-103-89(56-72)79-32-16-18-38-101(79)124-103)122-97-64-77(120-93-50-40-68-28-20-34-81-82-35-21-29-69-41-51-94(120)110(106(69)82)109(93)105(68)81)46-48-91(97)119-92-49-47-78(121-95-52-42-70-30-22-36-83-84-37-23-31-71-43-53-96(121)112(108(71)84)111(95)107(70)83)65-98(92)123(100-63-76(118(7,8)9)62-99(122)113(100)119)115-86(67-26-14-11-15-27-67)59-75(117(4,5)6)61-88(115)73-45-55-104-90(57-73)80-33-17-19-39-102(80)125-104/h10-65H,1-9H3.
What are the key properties of 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1631.94 g/mol, XLogP of 31.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-bis(12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-12-yl)-11-tert-butyl-8,14-bis(4-tert-butyl-2-dibenzothiophen-2-yl-6-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177265692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).