11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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

C97H76BN3O — CID 176873835

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 176873835) has the molecular formula C97H76BN3O and a molecular weight of 1310.51 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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: 176873835
• Molecular Formula: C97H76BN3O
• Molecular Weight: 1310.51 g/mol
• Exact Mass: 1309.61
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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: CC(C)(C)c1ccc(N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C75c6ccccc6-c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C97H76BN3O/c1-94(2,3)62-44-50-82(74(54-62)59-27-12-10-13-28-59)100-84-49-43-61(66-36-26-37-72-70-34-20-25-42-89(70)102-93(66)72)53-80(84)98-79-48-46-65(58-86(79)101(88-57-64(96(7,8)9)56-87(100)92(88)98)83-51-45-63(95(4,5)6)55-75(83)60-29-14-11-15-30-60)99-81-41-24-19-35-73(81)90-85(99)52-47-71-69-33-18-23-40-78(69)97(91(71)90)76-38-21-16-31-67(76)68-32-17-22-39-77(68)97/h10-58H,1-9H3
• InChIKey: CYRWMTREDFBLAX-UHFFFAOYSA-N
• XLogP: 24.00
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.51
LogP ≤ 5	24.00
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(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 176873835) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 CC(C)(C)c1ccc(N2c3ccc(-c4cccc5c4oc4ccccc45)cc3B3c4ccc(-n5c6ccccc6c6c7c(ccc65)-c5ccccc5C75c6ccccc6-c6ccccc65)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 CYRWMTREDFBLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H76BN3O/c1-94(2,3)62-44-50-82(74(54-62)59-27-12-10-13-28-59)100-84-49-43-61(66-36-26-37-72-70-34-20-25-42-89(70)102-93(66)72)53-80(84)98-79-48-46-65(58-86(79)101(88-57-64(96(7,8)9)56-87(100)92(88)98)83-51-45-63(95(4,5)6)55-75(83)60-29-14-11-15-30-60)99-81-41-24-19-35-73(81)90-85(99)52-47-71-69-33-18-23-40-78(69)97(91(71)90)76-38-21-16-31-67(76)68-32-17-22-39-77(68)97/h10-58H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 1310.51 g/mol, XLogP of 24.00, 6 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(4-tert-butyl-2-phenylphenyl)-4-dibenzofuran-4-yl-17-spiro[fluorene-9,12'-indeno[1,2-c]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 176873835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).