5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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

C99H89BN4 — CID 168836927

About 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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

5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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 (PubChem CID 168836927) has the molecular formula C99H89BN4 and a molecular weight of 1345.64 g/mol. Its IUPAC name is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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.

Molecular Properties

• Compound Name: 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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
• PubChem CID: 168836927
• Molecular Formula: C99H89BN4
• Molecular Weight: 1345.64 g/mol
• Exact Mass: 1344.72
• IUPAC Name: 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(N3C4CC5CC(C4)CC3C5)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C99H89BN4/c1-97(2,3)73-40-46-88-84(57-73)85-58-74(98(4,5)6)41-47-89(85)102(88)77-43-45-87-91(62-77)104(96-82(69-36-24-14-25-37-69)55-72(66-30-18-11-19-31-66)56-83(96)70-38-26-15-27-39-70)93-60-75(99(7,8)9)59-92-94(93)100(87)86-44-42-76(101-78-49-63-48-64(51-78)52-79(101)50-63)61-90(86)103(92)95-80(67-32-20-12-21-33-67)53-71(65-28-16-10-17-29-65)54-81(95)68-34-22-13-23-35-68/h10-47,53-64,78-79H,48-52H2,1-9H3
• InChIKey: ZZOBDHVYVJPCIQ-UHFFFAOYSA-N
• XLogP: 24.53
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.64
LogP ≤ 5	24.53
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 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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?

The IUPAC name of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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 168836927) is 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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.

What is the SMILES notation for 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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?

The canonical SMILES for 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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 is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(N3C4CC5CC(C4)CC3C5)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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?

The InChIKey is ZZOBDHVYVJPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H89BN4/c1-97(2,3)73-40-46-88-84(57-73)85-58-74(98(4,5)6)41-47-89(85)102(88)77-43-45-87-91(62-77)104(96-82(69-36-24-14-25-37-69)55-72(66-30-18-11-19-31-66)56-83(96)70-38-26-15-27-39-70)93-60-75(99(7,8)9)59-92-94(93)100(87)86-44-42-76(101-78-49-63-48-64(51-78)52-79(101)50-63)61-90(86)103(92)95-80(67-32-20-12-21-33-67)53-71(65-28-16-10-17-29-65)54-81(95)68-34-22-13-23-35-68/h10-47,53-64,78-79H,48-52H2,1-9H3.

What are the key properties of 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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?

5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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 has a molecular weight of 1345.64 g/mol, XLogP of 24.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-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 is sourced from PubChem (CID 168836927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).