8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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

C133H153BN4 — CID 172503595

About 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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

8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 172503595) has the molecular formula C133H153BN4 and a molecular weight of 1825.57 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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: 172503595
• Molecular Formula: C133H153BN4
• Molecular Weight: 1825.57 g/mol
• Exact Mass: 1824.26
• IUPAC Name: 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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([2H])c2c(c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C133H153BN4/c1-80-42-59-112-104(62-80)99-40-38-39-41-111(99)135(112)97-54-57-109-115(78-97)137(120-100(81-43-47-86(48-44-81)122(2,3)4)74-95(131(29,30)31)76-102(120)85-65-93(129(23,24)25)70-94(66-85)130(26,27)28)117-67-84(83-63-91(127(17,18)19)69-92(64-83)128(20,21)22)68-118-119(117)134(109)110-58-55-98(136-113-60-52-89(125(11,12)13)72-105(113)106-73-90(126(14,15)16)53-61-114(106)136)79-116(110)138(118)121-101(82-45-49-87(50-46-82)123(5,6)7)75-96(132(32,33)34)77-107(121)103-71-88(124(8,9)10)51-56-108(103)133(35,36)37/h38-79H,1-37H3/i38D,39D,40D,41D,42D,59D,62D
• InChIKey: GMVGGLCMRXFPML-RLUYKZGPSA-N
• XLogP: 36.18
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1825.57
LogP ≤ 5	36.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 172503595) is 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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([2H])c2c(c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cc(C(C)(C)C)cc1-c1cc(C(C)(C)C)ccc1C(C)(C)C.

What is the InChIKey of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 GMVGGLCMRXFPML-RLUYKZGPSA-N. The full InChI is InChI=1S/C133H153BN4/c1-80-42-59-112-104(62-80)99-40-38-39-41-111(99)135(112)97-54-57-109-115(78-97)137(120-100(81-43-47-86(48-44-81)122(2,3)4)74-95(131(29,30)31)76-102(120)85-65-93(129(23,24)25)70-94(66-85)130(26,27)28)117-67-84(83-63-91(127(17,18)19)69-92(64-83)128(20,21)22)68-118-119(117)134(109)110-58-55-98(136-113-60-52-89(125(11,12)13)72-105(113)106-73-90(126(14,15)16)53-61-114(106)136)79-116(110)138(118)121-101(82-45-49-87(50-46-82)123(5,6)7)75-96(132(32,33)34)77-107(121)103-71-88(124(8,9)10)51-56-108(103)133(35,36)37/h38-79H,1-37H3/i38D,39D,40D,41D,42D,59D,62D.

What are the key properties of 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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?

8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 1825.57 g/mol, XLogP of 36.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,5-ditert-butylphenyl)phenyl]-14-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-5-(3,6-ditert-butylcarbazol-9-yl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,7,8-heptadeuterio-6-methylcarbazol-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 172503595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).