18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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

C93H74BN3 — CID 177085461

About 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 177085461) has the molecular formula C93H74BN3 and a molecular weight of 1244.45 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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: 177085461
• Molecular Formula: C93H74BN3
• Molecular Weight: 1244.45 g/mol
• Exact Mass: 1243.60
• IUPAC Name: 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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: CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)cc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1cc2ccc3cccc4ccc(c1)c2c34
• InChI: InChI=1S/C93H74BN3/c1-91(2,3)67-43-49-83(76(55-67)65-51-63-41-39-61-29-24-30-62-40-42-64(52-65)89(63)88(61)62)96-84-50-44-68(92(4,5)6)56-81(84)94-80-48-46-71(95(69-31-16-11-17-32-69)70-45-47-79-77(57-70)75-36-20-22-37-78(75)93(79,7)8)58-85(80)97(82-38-23-21-35-74(82)60-27-14-10-15-28-60)87-54-66(53-86(96)90(87)94)73-34-19-18-33-72(73)59-25-12-9-13-26-59/h9-58H,1-8H3
• InChIKey: QZLXHDSKTDTVTN-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.45
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 177085461) is 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 CC(C)(C)c1ccc2c(c1)B1c3ccc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)cc3N(c3ccccc3-c3ccccc3)c3cc(-c4ccccc4-c4ccccc4)cc(c31)N2c1ccc(C(C)(C)C)cc1-c1cc2ccc3cccc4ccc(c1)c2c34.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 QZLXHDSKTDTVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H74BN3/c1-91(2,3)67-43-49-83(76(55-67)65-51-63-41-39-61-29-24-30-62-40-42-64(52-65)89(63)88(61)62)96-84-50-44-68(92(4,5)6)56-81(84)94-80-48-46-71(95(69-31-16-11-17-32-69)70-45-47-79-77(57-70)75-36-20-22-37-78(75)93(79,7)8)58-85(80)97(82-38-23-21-35-74(82)60-27-14-10-15-28-60)87-54-66(53-86(96)90(87)94)73-34-19-18-33-72(73)59-25-12-9-13-26-59/h9-58H,1-8H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 1244.45 g/mol, XLogP of 23.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butyl-2-pyren-2-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-N-phenyl-8,11-bis(2-phenylphenyl)-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 177085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).