11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene

C120H79BN4 — CID 176873699

About 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176873699) has the molecular formula C120H79BN4 and a molecular weight of 1587.79 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176873699
• Molecular Formula: C120H79BN4
• Molecular Weight: 1587.79 g/mol
• Exact Mass: 1586.64
• IUPAC Name: 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc1B3c1ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C120H79BN4/c1-118(2,3)78-66-113-115-114(67-78)125(117-83(76-38-12-6-13-39-76)52-33-53-84(117)77-40-14-7-15-41-77)112-69-80(123-108-61-31-23-49-92(108)96-71-94-90-47-21-29-59-102(90)120(104(94)73-110(96)123)99-56-26-18-44-87(99)88-45-19-27-57-100(88)120)63-65-106(112)121(115)105-64-62-79(68-111(105)124(113)116-81(74-34-8-4-9-35-74)50-32-51-82(116)75-36-10-5-11-37-75)122-107-60-30-22-48-91(107)95-70-93-89-46-20-28-58-101(89)119(103(93)72-109(95)122)97-54-24-16-42-85(97)86-43-17-25-55-98(86)119/h4-73H,1-3H3
• InChIKey: XTYSPDMUFHDHPR-UHFFFAOYSA-N
• XLogP: 28.62
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1587.79
LogP ≤ 5	28.62
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-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176873699) is 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc1B3c1ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is XTYSPDMUFHDHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H79BN4/c1-118(2,3)78-66-113-115-114(67-78)125(117-83(76-38-12-6-13-39-76)52-33-53-84(117)77-40-14-7-15-41-77)112-69-80(123-108-61-31-23-49-92(108)96-71-94-90-47-21-29-59-102(90)120(104(94)73-110(96)123)99-56-26-18-44-87(99)88-45-19-27-57-100(88)120)63-65-106(112)121(115)105-64-62-79(68-111(105)124(113)116-81(74-34-8-4-9-35-74)50-32-51-82(116)75-36-10-5-11-37-75)122-107-60-30-22-48-91(107)95-70-93-89-46-20-28-58-101(89)119(103(93)72-109(95)122)97-54-24-16-42-85(97)86-43-17-25-55-98(86)119/h4-73H,1-3H3.

What are the key properties of 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1587.79 g/mol, XLogP of 28.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-5,17-di(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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176873699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).