11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene

C108H80BN3 — CID 176650481

About 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene (PubChem CID 176650481) has the molecular formula C108H80BN3 and a molecular weight of 1439.72 g/mol. Its IUPAC name is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene
• PubChem CID: 176650481
• Molecular Formula: C108H80BN3
• Molecular Weight: 1439.72 g/mol
• Exact Mass: 1438.70
• IUPAC Name: 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene
• SMILES: [2H]c1c2c3c(c([2H])c1C(C)(C)C)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6ccccc6)c([2H])c([2H])c54)ccc1B3c1cc(-c3cccc(-c4ccccc4)c3)ccc1N2c1c(-c2ccc3ccc4ccccc4c3c2)cccc1-c1ccc2ccc3ccccc3c2c1
• InChI: InChI=1S/C108H80BN3/c1-107(2,3)83-64-93(71-31-15-9-16-32-71)106(94(65-83)72-33-17-10-18-34-72)112-101-68-85(110-98-44-24-23-41-90(98)95-60-79(53-57-99(95)110)70-29-13-8-14-30-70)55-56-96(101)109-97-63-80(78-38-25-37-77(59-78)69-27-11-7-12-28-69)54-58-100(97)111(102-66-84(108(4,5)6)67-103(112)104(102)109)105-88(81-51-49-75-47-45-73-35-19-21-39-86(73)91(75)61-81)42-26-43-89(105)82-52-50-76-48-46-74-36-20-22-40-87(74)92(76)62-82/h7-68H,1-6H3/i23D,24D,41D,44D,53D,57D,60D,66D,67D
• InChIKey: MBCYUQVAPDTXCR-NVDOOKCWSA-N
• XLogP: 27.74
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.72
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene?

The IUPAC name of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene (CID 176650481) is 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene.

What is the SMILES notation for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene?

The canonical SMILES for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene is [2H]c1c2c3c(c([2H])c1C(C)(C)C)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6ccccc6)c([2H])c([2H])c54)ccc1B3c1cc(-c3cccc(-c4ccccc4)c3)ccc1N2c1c(-c2ccc3ccc4ccccc4c3c2)cccc1-c1ccc2ccc3ccccc3c2c1.

What is the InChIKey of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene?

The InChIKey is MBCYUQVAPDTXCR-NVDOOKCWSA-N. The full InChI is InChI=1S/C108H80BN3/c1-107(2,3)83-64-93(71-31-15-9-16-32-71)106(94(65-83)72-33-17-10-18-34-72)112-101-68-85(110-98-44-24-23-41-90(98)95-60-79(53-57-99(95)110)70-29-13-8-14-30-70)55-56-96(101)109-97-63-80(78-38-25-37-77(59-78)69-27-11-7-12-28-69)54-58-100(97)111(102-66-84(108(4,5)6)67-103(112)104(102)109)105-88(81-51-49-75-47-45-73-35-19-21-39-86(73)91(75)61-81)42-26-43-89(105)82-52-50-76-48-46-74-36-20-22-40-87(74)92(76)62-82/h7-68H,1-6H3/i23D,24D,41D,44D,53D,57D,60D,66D,67D.

What are the key properties of 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene?

11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene has a molecular weight of 1439.72 g/mol, XLogP of 27.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-(4-tert-butyl-2,6-diphenylphenyl)-10,12-dideuterio-8-[2,6-di(phenanthren-3-yl)phenyl]-17-(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-4-(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-nonaene is sourced from PubChem (CID 176650481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).