11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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

C102H83BN4 — CID 171423485

IUPAC11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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
SMILES[2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccc(-c4ccccc4)cc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C102H83BN4/c1-100(2,3)74-58-83(70-34-18-12-19-35-70)98(85(60-74)72-50-46-68(47-51-72)66-30-14-10-15-31-66)106-93-64-77(104-89-42-26-22-38-79(89)80-39-23-27-43-90(80)104)54-56-87(93)103-88-57-55-78(105-91-44-28-24-40-81(91)82-41-25-29-45-92(82)105)65-94(88)107(96-63-76(102(7,8)9)62-95(106)97(96)103)99-84(71-36-20-13-21-37-71)59-75(101(4,5)6)61-86(99)73-52-48-69(49-53-73)67-32-16-11-17-33-67/h10-65H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,54D,55D,56D,57D,64D,65D
InChIKeyWRQRGXJSCPUXTM-PQYUMEKDSA-N
MW1397.76 g/mol
LogP25.86
Rot. Bonds10

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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

11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 (PubChem CID 171423485) has the molecular formula C102H83BN4 and a molecular weight of 1397.76 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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.

Molecular Properties

Compound Name11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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
PubChem CID171423485
Molecular FormulaC102H83BN4
Molecular Weight1397.76 g/mol
Exact Mass1396.81
IUPAC Name11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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
SMILES[2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccc(-c4ccccc4)cc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C102H83BN4/c1-100(2,3)74-58-83(70-34-18-12-19-35-70)98(85(60-74)72-50-46-68(47-51-72)66-30-14-10-15-31-66)106-93-64-77(104-89-42-26-22-38-79(89)80-39-23-27-43-90(80)104)54-56-87(93)103-88-57-55-78(105-91-44-28-24-40-81(91)82-41-25-29-45-92(82)105)65-94(88)107(96-63-76(102(7,8)9)62-95(106)97(96)103)99-84(71-36-20-13-21-37-71)59-75(101(4,5)6)61-86(99)73-52-48-69(49-53-73)67-32-16-11-17-33-67/h10-65H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,54D,55D,56D,57D,64D,65D
InChIKeyWRQRGXJSCPUXTM-PQYUMEKDSA-N
XLogP25.86
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.76
LogP ≤ 525.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 with MolForge

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Related Compounds

8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-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 171423423
11-tert-butyl-8,14-bis[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-3,4,6,16,18,19-hexadeuterio-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 171721447
11-(4-tert-butylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-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 171423548
8-[2,6-bis(3-phenylphenyl)phenyl]-11-tert-butyl-3,4,6,16,18,19-hexadeuterio-14-(2,6-diphenylphenyl)-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 176831824
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 177109028
8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-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 171423550
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butylphenyl)-3,4,18,19-tetradeuterio-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 171423574
[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,6,16,18,19-pentadeuterio-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-nonaen-3-yl]-trimethylgermane
CID 172530182
[3-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-17-(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(21),10,12,15(20),16,18-nonaen-5-yl]-2,4,5,6-tetradeuteriophenyl]-triphenylsilane
CID 177109542
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,18,19-pentadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-(9-phenylcarbazol-3-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 171423478
8,14-bis[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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(21),10,12,15(20),16,18-nonaene
CID 171423551
11-tert-butyl-8,14-bis[2-(4-tert-butylphenyl)-6-phenylphenyl]-3,4,18,19-tetradeuterio-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 171423440

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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?
The IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 171423485) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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.
What is the SMILES notation for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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?
The canonical SMILES for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 is [2H]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccc(-c4ccccc4)cc3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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?
The InChIKey is WRQRGXJSCPUXTM-PQYUMEKDSA-N. The full InChI is InChI=1S/C102H83BN4/c1-100(2,3)74-58-83(70-34-18-12-19-35-70)98(85(60-74)72-50-46-68(47-51-72)66-30-14-10-15-31-66)106-93-64-77(104-89-42-26-22-38-79(89)80-39-23-27-43-90(80)104)54-56-87(93)103-88-57-55-78(105-91-44-28-24-40-81(91)82-41-25-29-45-92(82)105)65-94(88)107(96-63-76(102(7,8)9)62-95(106)97(96)103)99-84(71-36-20-13-21-37-71)59-75(101(4,5)6)61-86(99)73-52-48-69(49-53-73)67-32-16-11-17-33-67/h10-65H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,38D,39D,40D,41D,42D,43D,44D,45D,54D,55D,56D,57D,64D,65D.
What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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?
11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 has a molecular weight of 1397.76 g/mol, XLogP of 25.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2-phenyl-6-(4-phenylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-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 is sourced from PubChem (CID 171423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).