24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene

C47H36BN3 — CID 174036790

About 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene

24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene (PubChem CID 174036790) has the molecular formula C47H36BN3 and a molecular weight of 653.64 g/mol. Its IUPAC name is 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene.

Molecular Properties

• Compound Name: 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene
• PubChem CID: 174036790
• Molecular Formula: C47H36BN3
• Molecular Weight: 653.64 g/mol
• Exact Mass: 653.30
• IUPAC Name: 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4c(n(-c5ccccc5)c3cc21)N(c1ccccc1)c1cccc2c1B4c1ccccc1N2C1=CCCC=C1
• InChI: InChI=1S/C47H36BN3/c1-47(2)37-24-13-12-23-34(37)35-29-36-43(30-38(35)47)51(33-21-10-5-11-22-33)46-44(36)48-39-25-14-15-26-40(39)49(31-17-6-3-7-18-31)41-27-16-28-42(45(41)48)50(46)32-19-8-4-9-20-32/h4-6,8-30H,3,7H2,1-2H3
• InChIKey: SPDIPRUGDCUINN-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.64
LogP ≤ 5	9.92
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 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene?

The IUPAC name of 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene (CID 174036790) is 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene.

What is the SMILES notation for 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene?

The canonical SMILES for 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene is CC1(C)c2ccccc2-c2cc3c4c(n(-c5ccccc5)c3cc21)N(c1ccccc1)c1cccc2c1B4c1ccccc1N2C1=CCCC=C1.

What is the InChIKey of 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene?

The InChIKey is SPDIPRUGDCUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36BN3/c1-47(2)37-24-13-12-23-34(37)35-29-36-43(30-38(35)47)51(33-21-10-5-11-22-33)46-44(36)48-39-25-14-15-26-40(39)49(31-17-6-3-7-18-31)41-27-16-28-42(45(41)48)50(46)32-19-8-4-9-20-32/h4-6,8-30H,3,7H2,1-2H3.

What are the key properties of 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene?

24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene has a molecular weight of 653.64 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene is sourced from PubChem (CID 174036790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).