23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine

C42H31BN2O — CID 164770307

About 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine

23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine (PubChem CID 164770307) has the molecular formula C42H31BN2O and a molecular weight of 590.54 g/mol. Its IUPAC name is 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine.

Molecular Properties

• Compound Name: 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine
• PubChem CID: 164770307
• Molecular Formula: C42H31BN2O
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.25
• IUPAC Name: 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine
• SMILES: Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1ccc(N(c3ccccc3)c3ccccc3)c3c4oc5ccccc5c4n-2c13
• InChI: InChI=1S/C42H31BN2O/c1-26-24-31-38-35(25-26)45-39-29-18-10-13-21-36(29)46-41(39)37-34(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)23-22-33(40(37)45)43(38)32-20-12-11-19-30(32)42(31,2)3/h4-25H,1-3H3
• InChIKey: KWEXEXVZLSMPRH-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine?

The IUPAC name of 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine (CID 164770307) is 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine.

What is the SMILES notation for 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine?

The canonical SMILES for 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine is Cc1cc2c3c(c1)C(C)(C)c1ccccc1B3c1ccc(N(c3ccccc3)c3ccccc3)c3c4oc5ccccc5c4n-2c13.

What is the InChIKey of 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine?

The InChIKey is KWEXEXVZLSMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31BN2O/c1-26-24-31-38-35(25-26)45-39-29-18-10-13-21-36(29)46-41(39)37-34(44(27-14-6-4-7-15-27)28-16-8-5-9-17-28)23-22-33(40(37)45)43(38)32-20-12-11-19-30(32)42(31,2)3/h4-25H,1-3H3.

What are the key properties of 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine?

23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine has a molecular weight of 590.54 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23,26-trimethyl-N,N-diphenyl-9-oxa-1-aza-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(30),25,27-tridecaen-12-amine is sourced from PubChem (CID 164770307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).