18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine

C66H60BN3 — CID 171764784

About 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine

18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine (PubChem CID 171764784) has the molecular formula C66H60BN3 and a molecular weight of 906.04 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine
• PubChem CID: 171764784
• Molecular Formula: C66H60BN3
• Molecular Weight: 906.04 g/mol
• Exact Mass: 905.49
• IUPAC Name: 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)-c1ccccc1C2(C)C
• InChI: InChI=1S/C66H60BN3/c1-43-37-61-63-62(38-43)70(58-35-29-45(64(2,3)4)39-52(58)44-21-13-10-14-22-44)60-42-50(68(47-23-15-11-16-24-47)48-25-17-12-18-26-48)32-34-56(60)67(63)57-40-46(65(5,6)7)30-36-59(57)69(61)49-31-33-55-53(41-49)51-27-19-20-28-54(51)66(55,8)9/h10-42H,1-9H3
• InChIKey: MDXDOUAKTDIJTG-UHFFFAOYSA-N
• XLogP: 16.12
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.04
LogP ≤ 5	16.12
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 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine?

The IUPAC name of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine (CID 171764784) is 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)-c1ccccc1C2(C)C.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine?

The InChIKey is MDXDOUAKTDIJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H60BN3/c1-43-37-61-63-62(38-43)70(58-35-29-45(64(2,3)4)39-52(58)44-21-13-10-14-22-44)60-42-50(68(47-23-15-11-16-24-47)48-25-17-12-18-26-48)32-34-56(60)67(63)57-40-46(65(5,6)7)30-36-59(57)69(61)49-31-33-55-53(41-49)51-27-19-20-28-54(51)66(55,8)9/h10-42H,1-9H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine?

18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine has a molecular weight of 906.04 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(9,9-dimethylfluoren-3-yl)-11-methyl-N,N-diphenyl-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-5-amine is sourced from PubChem (CID 171764784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).