18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C73H66BN3S — CID 165170161

About 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 165170161) has the molecular formula C73H66BN3S and a molecular weight of 1028.23 g/mol. Its IUPAC name is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 165170161
• Molecular Formula: C73H66BN3S
• Molecular Weight: 1028.23 g/mol
• Exact Mass: 1027.51
• IUPAC Name: 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)cc1N2c1ccc2ccccc2c1-c1ccccc1
• InChI: InChI=1S/C73H66BN3S/c1-47-43-64-68-65(44-47)77(62-41-29-49-23-17-18-27-58(49)67(62)50-24-15-12-16-25-50)63-46-56(75(54-35-30-51(31-36-54)71(2,3)4)61-28-20-19-26-57(61)48-21-13-11-14-22-48)39-40-60(63)74(68)70-69(59-45-53(73(8,9)10)34-42-66(59)78-70)76(64)55-37-32-52(33-38-55)72(5,6)7/h11-46H,1-10H3
• InChIKey: VVPGRNVRKOWPFA-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.23
LogP ≤ 5	19.14
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 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 165170161) is 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3-c3ccccc3)cc1N2c1ccc2ccccc2c1-c1ccccc1.

What is the InChIKey of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is VVPGRNVRKOWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H66BN3S/c1-47-43-64-68-65(44-47)77(62-41-29-49-23-17-18-27-58(49)67(62)50-24-15-12-16-25-50)63-46-56(75(54-35-30-51(31-36-54)71(2,3)4)61-28-20-19-26-57(61)48-21-13-11-14-22-48)39-40-60(63)74(68)70-69(59-45-53(73(8,9)10)34-42-66(59)78-70)76(64)55-37-32-52(33-38-55)72(5,6)7/h11-46H,1-10H3.

What are the key properties of 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1028.23 g/mol, XLogP of 19.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-N,14-bis(4-tert-butylphenyl)-11-methyl-8-(1-phenylnaphthalen-2-yl)-N-(2-phenylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 165170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).