23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine

C53H38BN3S — CID 164770092

About 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine

23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine (PubChem CID 164770092) has the molecular formula C53H38BN3S and a molecular weight of 759.79 g/mol. Its IUPAC name is 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine.

Molecular Properties

• Compound Name: 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine
• PubChem CID: 164770092
• Molecular Formula: C53H38BN3S
• Molecular Weight: 759.79 g/mol
• Exact Mass: 759.29
• IUPAC Name: 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine
• SMILES: CC1(C)c2ccccc2B2c3c(cc(N(c4ccccc4)c4ccccc4)cc31)-n1c3c2cccc3c2sc3cc(N(c4ccccc4)c4ccccc4)ccc3c21
• InChI: InChI=1S/C53H38BN3S/c1-53(2)43-27-15-16-28-45(43)54-46-29-17-26-42-50(46)57(47-33-40(32-44(53)49(47)54)56(37-22-11-5-12-23-37)38-24-13-6-14-25-38)51-41-31-30-39(34-48(41)58-52(42)51)55(35-18-7-3-8-19-35)36-20-9-4-10-21-36/h3-34H,1-2H3
• InChIKey: QZHLOLLOBMUOEM-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.79
LogP ≤ 5	12.41
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 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine?

The IUPAC name of 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine (CID 164770092) is 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine.

What is the SMILES notation for 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine?

The canonical SMILES for 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine is CC1(C)c2ccccc2B2c3c(cc(N(c4ccccc4)c4ccccc4)cc31)-n1c3c2cccc3c2sc3cc(N(c4ccccc4)c4ccccc4)ccc3c21.

What is the InChIKey of 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine?

The InChIKey is QZHLOLLOBMUOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38BN3S/c1-53(2)43-27-15-16-28-45(43)54-46-29-17-26-42-50(46)57(47-33-40(32-44(53)49(47)54)56(37-22-11-5-12-23-37)38-24-13-6-14-25-38)51-41-31-30-39(34-48(41)58-52(42)51)55(35-18-7-3-8-19-35)36-20-9-4-10-21-36/h3-34H,1-2H3.

What are the key properties of 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine?

23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine has a molecular weight of 759.79 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23-dimethyl-6-N,6-N,26-N,26-N-tetraphenyl-9-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaene-6,26-diamine is sourced from PubChem (CID 164770092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).