7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine

C46H36BN3S — CID 174015028

About 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine

7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine (PubChem CID 174015028) has the molecular formula C46H36BN3S and a molecular weight of 673.69 g/mol. Its IUPAC name is 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine.

Molecular Properties

• Compound Name: 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine
• PubChem CID: 174015028
• Molecular Formula: C46H36BN3S
• Molecular Weight: 673.69 g/mol
• Exact Mass: 673.27
• IUPAC Name: 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine
• SMILES: CC12CCCCC1(C)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)n1c2sc3ccccc3c2c2cccc-4c21
• InChI: InChI=1S/C46H36BN3S/c1-45-25-11-12-26-46(45,2)49-38-28-31(48(29-15-5-3-6-16-29)30-17-7-4-8-18-30)27-35-32-20-13-21-34-40-33-19-9-10-24-39(33)51-44(40)50(42(32)34)47(41(35)38)37-23-14-22-36(45)43(37)49/h3-10,13-24,27-28H,11-12,25-26H2,1-2H3
• InChIKey: SOSQWPCUVAPWGE-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	11.17
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 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine?

The IUPAC name of 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine (CID 174015028) is 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine.

What is the SMILES notation for 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine?

The canonical SMILES for 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine is CC12CCCCC1(C)N1c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cccc2c31)n1c2sc3ccccc3c2c2cccc-4c21.

What is the InChIKey of 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine?

The InChIKey is SOSQWPCUVAPWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN3S/c1-45-25-11-12-26-46(45,2)49-38-28-31(48(29-15-5-3-6-16-29)30-17-7-4-8-18-30)27-35-32-20-13-21-34-40-33-19-9-10-24-39(33)51-44(40)50(42(32)34)47(41(35)38)37-23-14-22-36(45)43(37)49/h3-10,13-24,27-28H,11-12,25-26H2,1-2H3.

What are the key properties of 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine?

7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine has a molecular weight of 673.69 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,12-dimethyl-N,N-diphenyl-31-thia-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaen-16-amine is sourced from PubChem (CID 174015028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).