N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine

C85H81BN4O — CID 174265647

About N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine

N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine (PubChem CID 174265647) has the molecular formula C85H81BN4O and a molecular weight of 1185.42 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine.

Molecular Properties

• Compound Name: N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine
• PubChem CID: 174265647
• Molecular Formula: C85H81BN4O
• Molecular Weight: 1185.42 g/mol
• Exact Mass: 1184.65
• IUPAC Name: N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c5oc5ccccc56)c5cc(C(C)(C)C)cc3c54)c3c2-c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C85H81BN4O/c1-52-24-34-59(35-25-52)87(60-36-26-53(2)27-37-60)70-44-46-72(79-77(70)63-20-16-18-22-65(63)85(79,14)15)89-68-42-32-56(82(5,6)7)48-66(68)86-67-49-57(83(8,9)10)33-43-69(67)90(75-51-58(84(11,12)13)50-74(89)80(75)86)73-47-45-71(78-64-21-17-19-23-76(64)91-81(73)78)88(61-38-28-54(3)29-39-61)62-40-30-55(4)31-41-62/h16-51H,1-15H3
• InChIKey: JROSCBKUQOQQHQ-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.42
LogP ≤ 5	22.04
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 N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine?

The IUPAC name of N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine (CID 174265647) is N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine.

What is the SMILES notation for N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine?

The canonical SMILES for N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c5oc5ccccc56)c5cc(C(C)(C)C)cc3c54)c3c2-c2ccccc2C3(C)C)cc1.

What is the InChIKey of N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine?

The InChIKey is JROSCBKUQOQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H81BN4O/c1-52-24-34-59(35-25-52)87(60-36-26-53(2)27-37-60)70-44-46-72(79-77(70)63-20-16-18-22-65(63)85(79,14)15)89-68-42-32-56(82(5,6)7)48-66(68)86-67-49-57(83(8,9)10)33-43-69(67)90(75-51-58(84(11,12)13)50-74(89)80(75)86)73-47-45-71(78-64-21-17-19-23-76(64)91-81(73)78)88(61-38-28-54(3)29-39-61)62-40-30-55(4)31-41-62/h16-51H,1-15H3.

What are the key properties of N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine?

N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine has a molecular weight of 1185.42 g/mol, XLogP of 22.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-methylphenyl)-4-[4,11,18-tritert-butyl-14-[9,9-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)fluoren-1-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-nonaen-8-yl]dibenzofuran-1-amine is sourced from PubChem (CID 174265647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).