N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine

C54H42BN3S — CID 177260338

About N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine

N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine (PubChem CID 177260338) has the molecular formula C54H42BN3S and a molecular weight of 775.83 g/mol. Its IUPAC name is N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine
• PubChem CID: 177260338
• Molecular Formula: C54H42BN3S
• Molecular Weight: 775.83 g/mol
• Exact Mass: 775.32
• IUPAC Name: N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine
• SMILES: CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4cc5c(cc4c4cccc3c42)sc2ccccc25)cc1
• InChI: InChI=1S/C54H42BN3S/c1-33(2)35-22-25-39(26-23-35)57-47-27-24-36(34(3)4)28-46(47)55-45-20-13-19-42-43-32-52-44(41-18-11-12-21-51(41)59-52)31-48(43)58(54(42)45)50-30-40(29-49(57)53(50)55)56(37-14-7-5-8-15-37)38-16-9-6-10-17-38/h5-34H,1-4H3
• InChIKey: RFJMHDMMLJTEOJ-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.83
LogP ≤ 5	13.48
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 N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine?

The IUPAC name of N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine (CID 177260338) is N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine.

What is the SMILES notation for N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine?

The canonical SMILES for N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine is CC(C)c1ccc(N2c3ccc(C(C)C)cc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4cc5c(cc4c4cccc3c42)sc2ccccc25)cc1.

What is the InChIKey of N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine?

The InChIKey is RFJMHDMMLJTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42BN3S/c1-33(2)35-22-25-39(26-23-35)57-47-27-24-36(34(3)4)28-46(47)55-45-20-13-19-42-43-32-52-44(41-18-11-12-21-51(41)59-52)31-48(43)58(54(42)45)50-30-40(29-49(57)53(50)55)56(37-14-7-5-8-15-37)38-16-9-6-10-17-38/h5-34H,1-4H3.

What are the key properties of N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine?

N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine has a molecular weight of 775.83 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-23-propan-2-yl-27-(4-propan-2-ylphenyl)-11-thia-1,27-diaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21(26),22,24,28,30,32(34)-pentadecaen-30-amine is sourced from PubChem (CID 177260338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).