17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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

C115H118BN3 — CID 168725482

IUPAC17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc3c1B2c1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1N3c1ccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C115H118BN3/c1-66(2)85-56-93(69(7)8)111(94(57-85)70(9)10)81-42-47-89(48-43-81)117-105-53-46-84(112-95(71(11)12)58-86(67(3)4)59-96(112)72(13)14)62-102(105)116-101-50-49-90(118-103-51-44-82(109-75(19)32-29-33-76(109)20)54-99(103)100-55-83(45-52-104(100)118)110-77(21)34-30-35-78(110)22)65-106(101)119(115-91(79-36-25-23-26-37-79)40-31-41-92(115)80-38-27-24-28-39-80)108-64-88(63-107(117)114(108)116)113-97(73(15)16)60-87(68(5)6)61-98(113)74(17)18/h23-74H,1-22H3
InChIKeyCOQQAHOEVVWKDP-UHFFFAOYSA-N
MW1553.04 g/mol
LogP31.88
Rot. Bonds19

About 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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

17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 (PubChem CID 168725482) has the molecular formula C115H118BN3 and a molecular weight of 1553.04 g/mol. Its IUPAC name is 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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.

Molecular Properties

Compound Name17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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
PubChem CID168725482
Molecular FormulaC115H118BN3
Molecular Weight1553.04 g/mol
Exact Mass1551.94
IUPAC Name17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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
SMILESCc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc3c1B2c1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1N3c1ccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1
InChIInChI=1S/C115H118BN3/c1-66(2)85-56-93(69(7)8)111(94(57-85)70(9)10)81-42-47-89(48-43-81)117-105-53-46-84(112-95(71(11)12)58-86(67(3)4)59-96(112)72(13)14)62-102(105)116-101-50-49-90(118-103-51-44-82(109-75(19)32-29-33-76(109)20)54-99(103)100-55-83(45-52-104(100)118)110-77(21)34-30-35-78(110)22)65-106(101)119(115-91(79-36-25-23-26-37-79)40-31-41-92(115)80-38-27-24-28-39-80)108-64-88(63-107(117)114(108)116)113-97(73(15)16)60-87(68(5)6)61-98(113)74(17)18/h23-74H,1-22H3
InChIKeyCOQQAHOEVVWKDP-UHFFFAOYSA-N
XLogP31.88
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001553.04
LogP ≤ 531.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 with MolForge

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Related Compounds

5-[2,6-bis(trideuteriomethyl)phenyl]-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)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 171611478
25-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-9,31-bis(2,6-dimethylphenyl)-12,28-bis[3-(2,6-dimethylphenyl)phenyl]-N,N-bis[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-22-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23(35),24,26,29(34),30,32-pentadecaen-15-amine
CID 168725457
25,32-bis(2,6-dimethylphenyl)-N,N,28-tris[4-(2,6-dimethylphenyl)phenyl]-18-(2,6-diphenylphenyl)-12,22-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29(34),30,32-pentadecaen-15-amine
CID 168725492
5,17-di(carbazol-9-yl)-8-[4-methyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-14-[2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-11-propan-2-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 177093224
8-[2-(4-tert-butylphenyl)-6-phenylphenyl]-14-(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 171611450
5-carbazol-9-yl-8,14-bis(2,6-diphenylphenyl)-11,17-bis(9-phenylcarbazol-3-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 174061461
8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-4,18-diphenyl-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 171611469
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(3,6-ditert-butylcarbazol-9-yl)-11-[2,4-di(propan-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 171611282
11,17-bis[2,6-di(propan-2-yl)phenyl]-14-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-4-phenyl-8-(4-phenylphenyl)-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 168725299
8,14-bis(2,6-diphenylphenyl)-11-[2,4-di(propan-2-yl)phenyl]-5,17-diphenyl-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 171611307
14-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-17-carbazol-9-yl-8-(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 177078354
5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)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 177074818

Frequently Asked Questions

What is the IUPAC name of 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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?
The IUPAC name of 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 168725482) is 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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.
What is the SMILES notation for 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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?
The canonical SMILES for 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 is Cc1cccc(C)c1-c1ccc2c(c1)c1cc(-c3c(C)cccc3C)ccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc3c1B2c1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1N3c1ccc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1.
What is the InChIKey of 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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?
The InChIKey is COQQAHOEVVWKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H118BN3/c1-66(2)85-56-93(69(7)8)111(94(57-85)70(9)10)81-42-47-89(48-43-81)117-105-53-46-84(112-95(71(11)12)58-86(67(3)4)59-96(112)72(13)14)62-102(105)116-101-50-49-90(118-103-51-44-82(109-75(19)32-29-33-76(109)20)54-99(103)100-55-83(45-52-104(100)118)110-77(21)34-30-35-78(110)22)65-106(101)119(115-91(79-36-25-23-26-37-79)40-31-41-92(115)80-38-27-24-28-39-80)108-64-88(63-107(117)114(108)116)113-97(73(15)16)60-87(68(5)6)61-98(113)74(17)18/h23-74H,1-22H3.
What are the key properties of 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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?
17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 has a molecular weight of 1553.04 g/mol, XLogP of 31.88, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-14-(2,6-diphenylphenyl)-4,11-bis[2,4,6-tri(propan-2-yl)phenyl]-8-[4-[2,4,6-tri(propan-2-yl)phenyl]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 is sourced from PubChem (CID 168725482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).