26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

C45H30BN3S — CID 164770962

About 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine

26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (PubChem CID 164770962) has the molecular formula C45H30BN3S and a molecular weight of 655.64 g/mol. Its IUPAC name is 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

Molecular Properties

• Compound Name: 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
• PubChem CID: 164770962
• Molecular Formula: C45H30BN3S
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.23
• IUPAC Name: 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccccc1n4-c1ccccc1)B3c1ccccc1S2
• InChI: InChI=1S/C45H30BN3S/c1-29-27-38-42-40(28-29)50-39-24-14-12-22-34(39)46(42)35-25-26-37(47(30-15-5-2-6-16-30)31-17-7-3-8-18-31)41-44(35)49(38)43-33-21-11-13-23-36(33)48(45(41)43)32-19-9-4-10-20-32/h2-28H,1H3
• InChIKey: RGBGEAPMITWLCL-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	9.80
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 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The IUPAC name of 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine (CID 164770962) is 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine.

What is the SMILES notation for 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The canonical SMILES for 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4c1c1ccccc1n4-c1ccccc1)B3c1ccccc1S2.

What is the InChIKey of 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

The InChIKey is RGBGEAPMITWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BN3S/c1-29-27-38-42-40(28-29)50-39-24-14-12-22-34(39)46(42)35-25-26-37(47(30-15-5-2-6-16-30)31-17-7-3-8-18-31)41-44(35)49(38)43-33-21-11-13-23-36(33)48(45(41)43)32-19-9-4-10-20-32/h2-28H,1H3.

What are the key properties of 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine?

26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine has a molecular weight of 655.64 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine is sourced from PubChem (CID 164770962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).