6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C134H164BN3 — CID 169076574

IUPAC6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)Nc1c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1-c1c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C)B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c1N2
InChIInChI=1S/C134H164BN3/c1-73(2)85-56-104(77(9)10)123(105(57-85)78(11)12)100-45-42-46-101(124-106(79(13)14)58-86(74(3)4)59-107(124)80(15)16)121(100)113-64-91(89-52-94(131(28,29)30)68-95(53-89)132(31,32)33)66-115-128(113)136-117-71-98(138-119-49-41-40-44-99(119)112-70-93(130(25,26)27)50-51-120(112)138)72-118-127(117)135(115)116-67-92(90-54-96(133(34,35)36)69-97(55-90)134(37,38)39)65-114(129(116)137-118)122-102(125-108(81(17)18)60-87(75(5)6)61-109(125)82(19)20)47-43-48-103(122)126-110(83(21)22)62-88(76(7)8)63-111(126)84(23)24/h40-84,136-137H,1-39H3/i40D,41D,44D,49D
InChIKeyWNXMCCAWHOVATC-VGVJDSCESA-N
MW1831.64 g/mol
LogP38.72
Rot. Bonds21

About 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 169076574) has the molecular formula C134H164BN3 and a molecular weight of 1831.64 g/mol. Its IUPAC name is 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID169076574
Molecular FormulaC134H164BN3
Molecular Weight1831.64 g/mol
Exact Mass1830.33
IUPAC Name6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)Nc1c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1-c1c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C)B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c1N2
InChIInChI=1S/C134H164BN3/c1-73(2)85-56-104(77(9)10)123(105(57-85)78(11)12)100-45-42-46-101(124-106(79(13)14)58-86(74(3)4)59-107(124)80(15)16)121(100)113-64-91(89-52-94(131(28,29)30)68-95(53-89)132(31,32)33)66-115-128(113)136-117-71-98(138-119-49-41-40-44-99(119)112-70-93(130(25,26)27)50-51-120(112)138)72-118-127(117)135(115)116-67-92(90-54-96(133(34,35)36)69-97(55-90)134(37,38)39)65-114(129(116)137-118)122-102(125-108(81(17)18)60-87(75(5)6)61-109(125)82(19)20)47-43-48-103(122)126-110(83(21)22)62-88(76(7)8)63-111(126)84(23)24/h40-84,136-137H,1-39H3/i40D,41D,44D,49D
InChIKeyWNXMCCAWHOVATC-VGVJDSCESA-N
XLogP38.72
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001831.64
LogP ≤ 538.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

6,16-bis(4-tert-butyl-2,6-diphenylphenyl)-11-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 167401249
6,16-bis[2,6-bis(2,3,4,5,6-pentafluorophenyl)phenyl]-11-(3-tert-butylcarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174119483
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)-11-[2,4,6-tri(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 171721494
11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis[3-(3,5-ditert-butylphenyl)phenyl]-8,14-bis(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 169076564
[4-[2-[14-[2,6-bis(4-trimethylsilylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-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-8-yl]-3-(4-trimethylsilylphenyl)phenyl]phenyl]-trimethylsilane
CID 169076590
16-[3,6-bis[2,4,6-tri(propan-2-yl)phenyl]carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 168725411
11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-4,18-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-nonaene
CID 169076507
14-[2,6-bis(4-tert-butylphenyl)phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-18-(3,5-ditert-butylphenyl)-5-phenyl-8-selena-14-aza-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 169030494
8-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-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 172503732
8-[2-(4-tert-butylphenyl)-6-(2,4-ditert-butylphenyl)phenyl]-14-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(3,5-ditert-butylphenyl)-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-nonaene
CID 172504007
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
14-[2-(4-tert-butylphenyl)-6-(2,6-ditert-butylphenyl)phenyl]-8-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-11-(3,6-ditert-butylcarbazol-9-yl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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 172503768

Frequently Asked Questions

What is the IUPAC name of 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169076574) is 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)Nc1c(cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1-c1c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C)B3c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cccc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c1N2.
What is the InChIKey of 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is WNXMCCAWHOVATC-VGVJDSCESA-N. The full InChI is InChI=1S/C134H164BN3/c1-73(2)85-56-104(77(9)10)123(105(57-85)78(11)12)100-45-42-46-101(124-106(79(13)14)58-86(74(3)4)59-107(124)80(15)16)121(100)113-64-91(89-52-94(131(28,29)30)68-95(53-89)132(31,32)33)66-115-128(113)136-117-71-98(138-119-49-41-40-44-99(119)112-70-93(130(25,26)27)50-51-120(112)138)72-118-127(117)135(115)116-67-92(90-54-96(133(34,35)36)69-97(55-90)134(37,38)39)65-114(129(116)137-118)122-102(125-108(81(17)18)60-87(75(5)6)61-109(125)82(19)20)47-43-48-103(122)126-110(83(21)22)62-88(76(7)8)63-111(126)84(23)24/h40-84,136-137H,1-39H3/i40D,41D,44D,49D.
What are the key properties of 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1831.64 g/mol, XLogP of 38.72, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[2,6-bis[2,4,6-tri(propan-2-yl)phenyl]phenyl]-11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169076574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).