11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene

C113H77BN4 — CID 176873731

About 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene

11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene (PubChem CID 176873731) has the molecular formula C113H77BN4 and a molecular weight of 1509.75 g/mol. Its IUPAC name is 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176873731
• Molecular Formula: C113H77BN4
• Molecular Weight: 1509.75 g/mol
• Exact Mass: 1508.67
• IUPAC Name: 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(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(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4c5c(ccc42)-c2ccccc2C52c4ccccc4-c4ccccc42)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C113H77BN4/c1-112(2,3)80-68-105-109-106(69-80)118(111-92(76-42-18-8-19-43-76)66-79(73-36-12-5-13-37-73)67-93(111)77-44-20-9-21-45-77)104-71-82(116-101-57-33-27-51-89(101)107-102(116)63-60-88-85-48-24-30-54-96(85)113(108(88)107)94-52-28-22-46-83(94)84-47-23-29-53-95(84)113)59-62-98(104)114(109)97-61-58-81(115-99-55-31-25-49-86(99)87-50-26-32-56-100(87)115)70-103(97)117(105)110-90(74-38-14-6-15-39-74)64-78(72-34-10-4-11-35-72)65-91(110)75-40-16-7-17-41-75/h4-71H,1-3H3/i25D,26D,31D,32D,49D,50D,55D,56D
• InChIKey: LUASDVPIUHVYHG-KRLJSQOASA-N
• XLogP: 27.61
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1509.75
LogP ≤ 5	27.61
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 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene (CID 176873731) is 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(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(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccccc4c4c5c(ccc42)-c2ccccc2C52c4ccccc4-c4ccccc42)cc1N3c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is LUASDVPIUHVYHG-KRLJSQOASA-N. The full InChI is InChI=1S/C113H77BN4/c1-112(2,3)80-68-105-109-106(69-80)118(111-92(76-42-18-8-19-43-76)66-79(73-36-12-5-13-37-73)67-93(111)77-44-20-9-21-45-77)104-71-82(116-101-57-33-27-51-89(101)107-102(116)63-60-88-85-48-24-30-54-96(85)113(108(88)107)94-52-28-22-46-83(94)84-47-23-29-53-95(84)113)59-62-98(104)114(109)97-61-58-81(115-99-55-31-25-49-86(99)87-50-26-32-56-100(87)115)70-103(97)117(105)110-90(74-38-14-6-15-39-74)64-78(72-34-10-4-11-35-72)65-91(110)75-40-16-7-17-41-75/h4-71H,1-3H3/i25D,26D,31D,32D,49D,50D,55D,56D.

What are the key properties of 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 1509.75 g/mol, XLogP of 27.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-spiro[fluorene-9,12'-indeno[1,2-c]carbazole]-5'-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176873731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).