31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene

C51H33BN2 — CID 170778521

About 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene

31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene (PubChem CID 170778521) has the molecular formula C51H33BN2 and a molecular weight of 684.65 g/mol. Its IUPAC name is 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene.

Molecular Properties

• Compound Name: 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene
• PubChem CID: 170778521
• Molecular Formula: C51H33BN2
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.27
• IUPAC Name: 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1cccc3c1B2c1c2ccccc2cc2c(-c4ccccc4)c(-c4ccccc4)n-3c12
• InChI: InChI=1S/C51H33BN2/c1-51(2)38-23-12-11-21-34(38)35-27-28-40-44(45(35)51)36-22-13-24-39-49(36)53(40)41-25-14-26-42-47(41)52(39)46-33-20-10-9-19-32(33)29-37-43(30-15-5-3-6-16-30)48(54(42)50(37)46)31-17-7-4-8-18-31/h3-29H,1-2H3
• InChIKey: JWTLLGQXIQUQJH-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	10.66
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 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene?

The IUPAC name of 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene (CID 170778521) is 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene.

What is the SMILES notation for 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene?

The canonical SMILES for 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene is CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1cccc3c1B2c1c2ccccc2cc2c(-c4ccccc4)c(-c4ccccc4)n-3c12.

What is the InChIKey of 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene?

The InChIKey is JWTLLGQXIQUQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33BN2/c1-51(2)38-23-12-11-21-34(38)35-27-28-40-44(45(35)51)36-22-13-24-39-49(36)53(40)41-25-14-26-42-47(41)52(39)46-33-20-10-9-19-32(33)29-37-43(30-15-5-3-6-16-30)48(54(42)50(37)46)31-17-7-4-8-18-31/h3-29H,1-2H3.

What are the key properties of 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene?

31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene has a molecular weight of 684.65 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene is sourced from PubChem (CID 170778521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).