N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

C67H52BN3S — CID 175623929

About N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine

N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (PubChem CID 175623929) has the molecular formula C67H52BN3S and a molecular weight of 942.05 g/mol. Its IUPAC name is N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

Molecular Properties

• Compound Name: N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• PubChem CID: 175623929
• Molecular Formula: C67H52BN3S
• Molecular Weight: 942.05 g/mol
• Exact Mass: 941.40
• IUPAC Name: N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C4(C)C)c2cccc4c2B3c2ccccc2N4c2cccc3c2sc2ccccc23)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H52BN3S/c1-66(2,3)44-37-40-55(50(41-44)43-21-8-6-9-22-43)69(45-23-10-7-11-24-45)46-38-39-54-61(42-46)71(57-32-19-29-52-63(57)49-26-12-14-28-51(49)67(52,4)5)59-34-20-33-58-64(59)68(54)53-30-15-16-31-56(53)70(58)60-35-18-27-48-47-25-13-17-36-62(47)72-65(48)60/h6-42H,1-5H3
• InChIKey: ZEDIGKKYAOTVJT-UHFFFAOYSA-N
• XLogP: 16.88
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.05
LogP ≤ 5	16.88
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 N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The IUPAC name of N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine (CID 175623929) is N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine.

What is the SMILES notation for N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The canonical SMILES for N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C4(C)C)c2cccc4c2B3c2ccccc2N4c2cccc3c2sc2ccccc23)c(-c2ccccc2)c1.

What is the InChIKey of N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

The InChIKey is ZEDIGKKYAOTVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52BN3S/c1-66(2,3)44-37-40-55(50(41-44)43-21-8-6-9-22-43)69(45-23-10-7-11-24-45)46-38-39-54-61(42-46)71(57-32-19-29-52-63(57)49-26-12-14-28-51(49)67(52,4)5)59-34-20-33-58-64(59)68(54)53-30-15-16-31-56(53)70(58)60-35-18-27-48-47-25-13-17-36-62(47)72-65(48)60/h6-42H,1-5H3.

What are the key properties of N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine?

N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine has a molecular weight of 942.05 g/mol, XLogP of 16.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-2-phenylphenyl)-14-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-4-yl)-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine is sourced from PubChem (CID 175623929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).