9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene

C41H29BN2 — CID 155654497

About 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene

9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene (PubChem CID 155654497) has the molecular formula C41H29BN2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene
• PubChem CID: 155654497
• Molecular Formula: C41H29BN2
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.24
• IUPAC Name: 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cc(-c3ccccc3)cc3c1n2-c1cccc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C41H29BN2/c1-41(2)31-19-10-9-18-29(31)40-37(41)30-24-27(26-14-5-3-6-15-26)25-33-39(30)44(40)36-23-13-22-35-38(36)42(33)32-20-11-12-21-34(32)43(35)28-16-7-4-8-17-28/h3-25H,1-2H3
• InChIKey: AVFZPFMWVQMRRP-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene?

The IUPAC name of 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene (CID 155654497) is 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene.

What is the SMILES notation for 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene?

The canonical SMILES for 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene is CC1(C)c2ccccc2-c2c1c1cc(-c3ccccc3)cc3c1n2-c1cccc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene?

The InChIKey is AVFZPFMWVQMRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BN2/c1-41(2)31-19-10-9-18-29(31)40-37(41)30-24-27(26-14-5-3-6-15-26)25-33-39(30)44(40)36-23-13-22-35-38(36)42(33)32-20-11-12-21-34(32)43(35)28-16-7-4-8-17-28/h3-25H,1-2H3.

What are the key properties of 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene?

9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene has a molecular weight of 560.51 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-13,23-diphenyl-1,23-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(29),12,14,17,19,21,24,26,28(30)-tridecaene is sourced from PubChem (CID 155654497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).