18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine

C126H85BN4 — CID 177078375

IUPAC18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)N(c3ccccc3-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c3B4c3cc(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)ccc3N5c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C126H85BN4/c1-10-35-86(36-11-1)94-61-65-109(66-62-94)128(110-54-34-51-95(80-110)87-37-12-2-13-38-87)111-67-68-116-123(85-111)131(119-59-32-29-56-113(119)107-78-102(92-47-22-7-23-48-92)73-103(79-107)93-49-24-8-25-50-93)125-84-105(96-63-69-121-115(81-96)114-57-30-33-60-120(114)129(121)108-52-26-9-27-53-108)83-124-126(125)127(116)117-82-97(104-74-98(88-39-14-3-15-40-88)71-99(75-104)89-41-16-4-17-42-89)64-70-122(117)130(124)118-58-31-28-55-112(118)106-76-100(90-43-18-5-19-44-90)72-101(77-106)91-45-20-6-21-46-91/h1-85H
InChIKeyKERGJEFTQVDLDR-UHFFFAOYSA-N
MW1665.91 g/mol
LogP32.34
Rot. Bonds18

About 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine

18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine (PubChem CID 177078375) has the molecular formula C126H85BN4 and a molecular weight of 1665.91 g/mol. Its IUPAC name is 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine.

Molecular Properties

Compound Name18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine
PubChem CID177078375
Molecular FormulaC126H85BN4
Molecular Weight1665.91 g/mol
Exact Mass1664.69
IUPAC Name18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)N(c3ccccc3-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c3B4c3cc(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)ccc3N5c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C126H85BN4/c1-10-35-86(36-11-1)94-61-65-109(66-62-94)128(110-54-34-51-95(80-110)87-37-12-2-13-38-87)111-67-68-116-123(85-111)131(119-59-32-29-56-113(119)107-78-102(92-47-22-7-23-48-92)73-103(79-107)93-49-24-8-25-50-93)125-84-105(96-63-69-121-115(81-96)114-57-30-33-60-120(114)129(121)108-52-26-9-27-53-108)83-124-126(125)127(116)117-82-97(104-74-98(88-39-14-3-15-40-88)71-99(75-104)89-41-16-4-17-42-89)64-70-122(117)130(124)118-58-31-28-55-112(118)106-76-100(90-43-18-5-19-44-90)72-101(77-106)91-45-20-6-21-46-91/h1-85H
InChIKeyKERGJEFTQVDLDR-UHFFFAOYSA-N
XLogP32.34
TPSA14.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001665.91
LogP ≤ 532.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine with MolForge

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Related Compounds

23-carbazol-9-yl-N,N,5,16-tetraphenyl-26-(3-phenylphenyl)-1,26-diaza-19-boraoctacyclo[16.13.1.119,27.02,7.08,13.014,32.020,25.031,33]tritriaconta-2(7),3,5,8,10,12,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine
CID 168748085
N,8,14-triphenyl-N-(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),15,17,19-nonaen-5-amine
CID 140856051
11-tert-butyl-17-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-N-phenyl-8-(3-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-nonaen-5-amine
CID 174136781
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(3,5-diphenylphenyl)-17-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136775
N-[4-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]phenyl]-N,3,5-triphenylaniline
CID 118289059
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563
15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaen-24-amine
CID 170684068
5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 168725848
9-[11-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-17-carbazol-9-yl-14-(3,5-diphenylphenyl)-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136766
9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-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-nonaen-5-yl]-N,N-diphenylcarbazol-3-amine
CID 174136714
9,9-dimethyl-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-2-amine;N,N,21,31-tetraphenyl-1,7,21,31-tetraza-14,26,38-triboratridecacyclo[28.14.2.222,25.12,26.07,24.08,13.014,23.015,20.027,45.032,37.038,46.039,44.06,47]nonatetraconta-2(47),3,5,8,10,12,15,17,19,22,24,27(45),28,30(46),32,34,36,39,41,43,48-henicosaen-4-amine;1,15,29-triaza-8,22,36-triboratridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39,41,43,45,47-henicosaene
CID 163594381

Frequently Asked Questions

What is the IUPAC name of 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine?
The IUPAC name of 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine (CID 177078375) is 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine.
What is the SMILES notation for 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine?
The canonical SMILES for 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc4c(c3)N(c3ccccc3-c3cc(-c5ccccc5)cc(-c5ccccc5)c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c3B4c3cc(-c4cc(-c6ccccc6)cc(-c6ccccc6)c4)ccc3N5c3ccccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine?
The InChIKey is KERGJEFTQVDLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H85BN4/c1-10-35-86(36-11-1)94-61-65-109(66-62-94)128(110-54-34-51-95(80-110)87-37-12-2-13-38-87)111-67-68-116-123(85-111)131(119-59-32-29-56-113(119)107-78-102(92-47-22-7-23-48-92)73-103(79-107)93-49-24-8-25-50-93)125-84-105(96-63-69-121-115(81-96)114-57-30-33-60-120(114)129(121)108-52-26-9-27-53-108)83-124-126(125)127(116)117-82-97(104-74-98(88-39-14-3-15-40-88)71-99(75-104)89-41-16-4-17-42-89)64-70-122(117)130(124)118-58-31-28-55-112(118)106-76-100(90-43-18-5-19-44-90)72-101(77-106)91-45-20-6-21-46-91/h1-85H.
What are the key properties of 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine?
18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine has a molecular weight of 1665.91 g/mol, XLogP of 32.34, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,5-diphenylphenyl)-8,14-bis[2-(3,5-diphenylphenyl)phenyl]-11-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-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-nonaen-5-amine is sourced from PubChem (CID 177078375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).