11-tert-butyl-4-phenyl-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

C107H74BN3 — CID 176873745

About 11-tert-butyl-4-phenyl-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-4-phenyl-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 176873745) has the molecular formula C107H74BN3 and a molecular weight of 1412.60 g/mol. Its IUPAC name is 11-tert-butyl-4-phenyl-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-4-phenyl-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: 176873745
• Molecular Formula: C107H74BN3
• Molecular Weight: 1412.60 g/mol
• Exact Mass: 1411.60
• IUPAC Name: 11-tert-butyl-4-phenyl-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: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C64c5ccccc5-c5ccccc54)ccc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C107H74BN3/c1-106(2,3)79-66-99-103-100(67-79)111(105-88(74-43-21-9-22-44-74)63-78(71-37-15-6-16-38-71)64-89(105)75-45-23-10-24-46-75)98-68-80(109-95-54-32-28-50-85(95)101-97(109)60-57-84-83-49-27-31-53-92(83)107(102(84)101)90-51-29-25-47-81(90)82-48-26-30-52-91(82)107)56-58-93(98)108(103)94-65-76(69-33-11-4-12-34-69)55-59-96(94)110(99)104-86(72-39-17-7-18-40-72)61-77(70-35-13-5-14-36-70)62-87(104)73-41-19-8-20-42-73/h4-68H,1-3H3
• InChIKey: FCMPBERXVGYKGW-UHFFFAOYSA-N
• XLogP: 26.18
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1412.60
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-4-phenyl-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-4-phenyl-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 176873745) is 11-tert-butyl-4-phenyl-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-4-phenyl-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-4-phenyl-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 CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5c6c(ccc54)-c4ccccc4C64c5ccccc5-c5ccccc54)ccc1B3c1cc(-c3ccccc3)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-4-phenyl-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 FCMPBERXVGYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H74BN3/c1-106(2,3)79-66-99-103-100(67-79)111(105-88(74-43-21-9-22-44-74)63-78(71-37-15-6-16-38-71)64-89(105)75-45-23-10-24-46-75)98-68-80(109-95-54-32-28-50-85(95)101-97(109)60-57-84-83-49-27-31-53-92(83)107(102(84)101)90-51-29-25-47-81(90)82-48-26-30-52-91(82)107)56-58-93(98)108(103)94-65-76(69-33-11-4-12-34-69)55-59-96(94)110(99)104-86(72-39-17-7-18-40-72)61-77(70-35-13-5-14-36-70)62-87(104)73-41-19-8-20-42-73/h4-68H,1-3H3.

What are the key properties of 11-tert-butyl-4-phenyl-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-4-phenyl-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 1412.60 g/mol, XLogP of 26.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-phenyl-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 176873745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).