11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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

C113H76BN3O — CID 176873632

About 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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 176873632) has the molecular formula C113H76BN3O and a molecular weight of 1502.68 g/mol. Its IUPAC name is 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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: 176873632
• Molecular Formula: C113H76BN3O
• Molecular Weight: 1502.68 g/mol
• Exact Mass: 1501.61
• IUPAC Name: 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C113H76BN3O/c1-112(2,3)80-66-105-108-106(67-80)117(110-91(75-41-18-8-19-42-75)63-79(72-35-12-5-13-36-72)64-92(110)76-43-20-9-21-44-76)104-68-81(115-101-55-30-25-48-86(101)94-69-93-85-47-24-29-54-97(85)113(98(93)70-103(94)115)95-52-27-22-45-83(95)84-46-23-28-53-96(84)113)58-59-99(104)114(108)100-65-77(82-50-32-51-88-87-49-26-31-56-107(87)118-111(82)88)57-60-102(100)116(105)109-89(73-37-14-6-15-38-73)61-78(71-33-10-4-11-34-71)62-90(109)74-39-16-7-17-40-74/h4-70H,1-3H3
• InChIKey: LKCMNTTYUAIVDU-UHFFFAOYSA-N
• XLogP: 28.08
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.68
LogP ≤ 5	28.08
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-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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 176873632) is 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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(-n4c5ccccc5c5cc6c(cc54)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)ccc1B3c1cc(-c3cccc4c3oc3ccccc34)ccc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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 LKCMNTTYUAIVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H76BN3O/c1-112(2,3)80-66-105-108-106(67-80)117(110-91(75-41-18-8-19-42-75)63-79(72-35-12-5-13-36-72)64-92(110)76-43-20-9-21-44-76)104-68-81(115-101-55-30-25-48-86(101)94-69-93-85-47-24-29-54-97(85)113(98(93)70-103(94)115)95-52-27-22-45-83(95)84-46-23-28-53-96(84)113)58-59-99(104)114(108)100-65-77(82-50-32-51-88-87-49-26-31-56-107(87)118-111(82)88)57-60-102(100)116(105)109-89(73-37-14-6-15-38-73)61-78(71-33-10-4-11-34-71)62-90(109)74-39-16-7-17-40-74/h4-70H,1-3H3.

What are the key properties of 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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 1502.68 g/mol, XLogP of 28.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-dibenzofuran-4-yl-17-spiro[fluorene-9,7'-indeno[2,1-b]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 176873632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).