18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine

C71H62BN3 — CID 171764837

About 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine

18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine (PubChem CID 171764837) has the molecular formula C71H62BN3 and a molecular weight of 968.11 g/mol. Its IUPAC name is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine
• PubChem CID: 171764837
• Molecular Formula: C71H62BN3
• Molecular Weight: 968.11 g/mol
• Exact Mass: 967.50
• IUPAC Name: 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2
• InChI: InChI=1S/C71H62BN3/c1-47-42-66-68-67(43-47)75(55-37-39-58-57-29-19-20-30-59(57)71(60(58)45-55,50-23-12-9-13-24-50)51-25-14-10-15-26-51)64-41-34-52(70(6,7)8)44-62(64)72(68)61-40-38-56(46-65(61)74(66)54-35-32-49(33-36-54)69(3,4)5)73(53-27-16-11-17-28-53)63-31-21-18-22-48(63)2/h9-46H,1-8H3
• InChIKey: LPPFNGKGJIVTCB-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.11
LogP ≤ 5	16.81
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-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine (CID 171764837) is 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4C)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.

What is the InChIKey of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine?

The InChIKey is LPPFNGKGJIVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H62BN3/c1-47-42-66-68-67(43-47)75(55-37-39-58-57-29-19-20-30-59(57)71(60(58)45-55,50-23-12-9-13-24-50)51-25-14-10-15-26-51)64-41-34-52(70(6,7)8)44-62(64)72(68)61-40-38-56(46-65(61)74(66)54-35-32-49(33-36-54)69(3,4)5)73(53-27-16-11-17-28-53)63-31-21-18-22-48(63)2/h9-46H,1-8H3.

What are the key properties of 18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine?

18-tert-butyl-8-(4-tert-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine has a molecular weight of 968.11 g/mol, XLogP of 16.81, 7 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-butylphenyl)-14-(9,9-diphenylfluoren-2-yl)-11-methyl-N-(2-methylphenyl)-N-phenyl-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-nonaen-5-amine is sourced from PubChem (CID 171764837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).