8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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

C139H105BN4O — CID 172518685

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

8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 172518685) has the molecular formula C139H105BN4O and a molecular weight of 1873.30 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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: 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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: 172518685
• Molecular Formula: C139H105BN4O
• Molecular Weight: 1873.30 g/mol
• Exact Mass: 1871.93
• IUPAC Name: 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C139H105BN4O/c1-136(2,3)102-67-72-126-116(81-102)111-58-26-32-64-125(111)142(126)106-69-71-122-128(87-106)144(135-114(99-52-36-48-94(76-99)90-42-18-12-19-43-90)84-104(138(7,8)9)85-115(135)100-53-37-49-95(77-100)91-44-20-13-21-45-91)130-80-101(96-66-73-132-120(78-96)139(119-61-29-33-65-131(119)145-132)117-59-27-22-54-107(117)108-55-23-28-60-118(108)139)79-129-133(130)140(122)121-70-68-105(141-123-62-30-24-56-109(123)110-57-25-31-63-124(110)141)86-127(121)143(129)134-112(97-50-34-46-92(74-97)88-38-14-10-15-39-88)82-103(137(4,5)6)83-113(134)98-51-35-47-93(75-98)89-40-16-11-17-41-89/h10-87H,1-9H3/i24D,25D,26D,30D,31D,32D,56D,57D,58D,62D,63D,64D,67D,72D,81D
• InChIKey: AABWCWIDGJNAOW-PVZQSRNCSA-N
• XLogP: 35.33
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1873.30
LogP ≤ 5	35.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 172518685) is 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 AABWCWIDGJNAOW-PVZQSRNCSA-N. The full InChI is InChI=1S/C139H105BN4O/c1-136(2,3)102-67-72-126-116(81-102)111-58-26-32-64-125(111)142(126)106-69-71-122-128(87-106)144(135-114(99-52-36-48-94(76-99)90-42-18-12-19-43-90)84-104(138(7,8)9)85-115(135)100-53-37-49-95(77-100)91-44-20-13-21-45-91)130-80-101(96-66-73-132-120(78-96)139(119-61-29-33-65-131(119)145-132)117-59-27-22-54-107(117)108-55-23-28-60-118(108)139)79-129-133(130)140(122)121-70-68-105(141-123-62-30-24-56-109(123)110-57-25-31-63-124(110)141)86-127(121)143(129)134-112(97-50-34-46-92(74-97)88-38-14-10-15-39-88)82-103(137(4,5)6)83-113(134)98-51-35-47-93(75-98)89-40-16-11-17-41-89/h10-87H,1-9H3/i24D,25D,26D,30D,31D,32D,56D,57D,58D,62D,63D,64D,67D,72D,81D.

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

8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 1873.30 g/mol, XLogP of 35.33, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-spiro[fluorene-9,9'-xanthene]-2'-yl-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 172518685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).