31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine

C78H62BN3S — CID 174126294

About 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine

31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine (PubChem CID 174126294) has the molecular formula C78H62BN3S and a molecular weight of 1084.25 g/mol. Its IUPAC name is 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine.

Molecular Properties

• Compound Name: 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine
• PubChem CID: 174126294
• Molecular Formula: C78H62BN3S
• Molecular Weight: 1084.25 g/mol
• Exact Mass: 1083.48
• IUPAC Name: 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5ccccc5c(c43)-c3cc4sc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C78H62BN3S/c1-77(2,3)57-36-39-59(40-37-57)82-70-49-66-64-34-18-19-35-73(64)83-74(66)50-67(70)75-63-33-17-16-28-56(63)46-72-76(75)79(82)68-42-41-62(48-71(68)81(72)69-43-38-58(78(4,5)6)47-65(69)53-26-14-9-15-27-53)80(60-31-20-29-54(44-60)51-22-10-7-11-23-51)61-32-21-30-55(45-61)52-24-12-8-13-25-52/h7-50H,1-6H3
• InChIKey: PREJXJPPYHAPTD-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.25
LogP ≤ 5	20.98
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 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine?

The IUPAC name of 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine (CID 174126294) is 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine.

What is the SMILES notation for 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine?

The canonical SMILES for 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine is CC(C)(C)c1ccc(N2B3c4ccc(N(c5cccc(-c6ccccc6)c5)c5cccc(-c6ccccc6)c5)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5ccccc5c(c43)-c3cc4sc5ccccc5c4cc32)cc1.

What is the InChIKey of 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine?

The InChIKey is PREJXJPPYHAPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H62BN3S/c1-77(2,3)57-36-39-59(40-37-57)82-70-49-66-64-34-18-19-35-73(64)83-74(66)50-67(70)75-63-33-17-16-28-56(63)46-72-76(75)79(82)68-42-41-62(48-71(68)81(72)69-43-38-58(78(4,5)6)47-65(69)53-26-14-9-15-27-53)80(60-31-20-29-54(44-60)51-22-10-7-11-23-51)61-32-21-30-55(45-61)52-24-12-8-13-25-52/h7-50H,1-6H3.

What are the key properties of 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine?

31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine has a molecular weight of 1084.25 g/mol, XLogP of 20.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-N,N-bis(3-phenylphenyl)-21-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.020,28.022,27]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19,22,24,26,28-tetradecaen-5-amine is sourced from PubChem (CID 174126294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).