11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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

C114H83BN4 — CID 176650576

About 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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

11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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 (PubChem CID 176650576) has the molecular formula C114H83BN4 and a molecular weight of 1533.84 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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
• PubChem CID: 176650576
• Molecular Formula: C114H83BN4
• Molecular Weight: 1533.84 g/mol
• Exact Mass: 1532.76
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(-c3ccccc3)c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cc3ccccc3c3ccccc13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C114H83BN4/c1-113(2,3)80-66-96(75-38-17-10-18-39-75)112(99(67-80)98-63-79-41-20-22-43-85(79)88-45-24-26-47-90(88)98)119-107-71-83(117-103-53-30-28-49-92(103)94-59-55-77(65-105(94)117)73-34-13-8-14-35-73)57-61-101(107)115-100-60-56-82(116-102-52-29-27-48-91(102)93-58-54-76(64-104(93)116)72-32-11-7-12-33-72)70-106(100)118(108-68-81(114(4,5)6)69-109(119)110(108)115)111-86(74-36-15-9-16-37-74)50-31-51-95(111)97-62-78-40-19-21-42-84(78)87-44-23-25-46-89(87)97/h7-71H,1-6H3/i27D,28D,29D,30D,48D,49D,52D,53D,54D,55D,58D,59D,64D,65D
• InChIKey: PSPSUCNCDYHAFZ-DAMWLZSOSA-N
• XLogP: 29.17
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1533.84
LogP ≤ 5	29.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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?

The IUPAC name of 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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 176650576) is 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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.

What is the SMILES notation for 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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?

The canonical SMILES for 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(-c3ccccc3)c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cc3ccccc3c3ccccc13)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c(-c5ccccc5)c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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?

The InChIKey is PSPSUCNCDYHAFZ-DAMWLZSOSA-N. The full InChI is InChI=1S/C114H83BN4/c1-113(2,3)80-66-96(75-38-17-10-18-39-75)112(99(67-80)98-63-79-41-20-22-43-85(79)88-45-24-26-47-90(88)98)119-107-71-83(117-103-53-30-28-49-92(103)94-59-55-77(65-105(94)117)73-34-13-8-14-35-73)57-61-101(107)115-100-60-56-82(116-102-52-29-27-48-91(102)93-58-54-76(64-104(93)116)72-32-11-7-12-33-72)70-106(100)118(108-68-81(114(4,5)6)69-109(119)110(108)115)111-86(74-36-15-9-16-37-74)50-31-51-95(111)97-62-78-40-19-21-42-84(78)87-44-23-25-46-89(87)97/h7-71H,1-6H3/i27D,28D,29D,30D,48D,49D,52D,53D,54D,55D,58D,59D,64D,65D.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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?

11-tert-butyl-8-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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 has a molecular weight of 1533.84 g/mol, XLogP of 29.17, 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-(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-5,17-bis(1,2,3,4,5,6,8-heptadeuterio-7-phenylcarbazol-9-yl)-14-(2-phenanthren-9-yl-6-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 is sourced from PubChem (CID 176650576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).