8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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

C117H101BN4 — CID 176873597

About 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 (PubChem CID 176873597) has the molecular formula C117H101BN4 and a molecular weight of 1581.98 g/mol. Its IUPAC name is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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.

Molecular Properties

• Compound Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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
• PubChem CID: 176873597
• Molecular Formula: C117H101BN4
• Molecular Weight: 1581.98 g/mol
• Exact Mass: 1580.86
• IUPAC Name: 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4cc5c(cc42)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C117H101BN4/c1-112(2,3)76-54-46-72(47-55-76)83-36-28-37-84(73-48-56-77(57-49-73)113(4,5)6)110(83)121-105-68-81(119-101-43-25-19-33-90(101)91-34-20-26-44-102(91)119)62-64-99(105)118-100-65-63-82(120-103-45-27-21-35-92(103)94-70-93-89-32-18-24-42-97(89)117(98(93)71-104(94)120)95-40-22-16-30-87(95)88-31-17-23-41-96(88)117)69-106(100)122(108-67-80(116(13,14)15)66-107(121)109(108)118)111-85(74-50-58-78(59-51-74)114(7,8)9)38-29-39-86(111)75-52-60-79(61-53-75)115(10,11)12/h16-71H,1-15H3/i19D,20D,25D,26D,33D,34D,43D,44D
• InChIKey: SKGJRKDCGJJHEP-LOVFTZPKSA-N
• XLogP: 29.46
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1581.98
LogP ≤ 5	29.46
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 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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?

The IUPAC name of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 176873597) is 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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.

What is the SMILES notation for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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?

The canonical SMILES for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(C(C)(C)C)cc3)cccc1-c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4cc5c(cc42)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)cc1N3c1c(-c2ccc(C(C)(C)C)cc2)cccc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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?

The InChIKey is SKGJRKDCGJJHEP-LOVFTZPKSA-N. The full InChI is InChI=1S/C117H101BN4/c1-112(2,3)76-54-46-72(47-55-76)83-36-28-37-84(73-48-56-77(57-49-73)113(4,5)6)110(83)121-105-68-81(119-101-43-25-19-33-90(101)91-34-20-26-44-102(91)119)62-64-99(105)118-100-65-63-82(120-103-45-27-21-35-92(103)94-70-93-89-32-18-24-42-97(89)117(98(93)71-104(94)120)95-40-22-16-30-87(95)88-31-17-23-41-96(88)117)69-106(100)122(108-67-80(116(13,14)15)66-107(121)109(108)118)111-85(74-50-58-78(59-51-74)114(7,8)9)38-29-39-86(111)75-52-60-79(61-53-75)115(10,11)12/h16-71H,1-15H3/i19D,20D,25D,26D,33D,34D,43D,44D.

What are the key properties of 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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?

8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 has a molecular weight of 1581.98 g/mol, XLogP of 29.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,6-bis(4-tert-butylphenyl)phenyl]-11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-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 is sourced from PubChem (CID 176873597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).