30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene

C37H25BN2 — CID 174126630

About 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene

30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene (PubChem CID 174126630) has the molecular formula C37H25BN2 and a molecular weight of 508.43 g/mol. Its IUPAC name is 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene.

Molecular Properties

• Compound Name: 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
• PubChem CID: 174126630
• Molecular Formula: C37H25BN2
• Molecular Weight: 508.43 g/mol
• Exact Mass: 508.21
• IUPAC Name: 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
• SMILES: CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4ccccc4c32)-c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C37H25BN2/c1-37(2)28-16-6-8-20-32(28)39-35-23-12-4-3-11-22(23)21-27-26-15-9-14-25-24-13-5-7-19-31(24)40(34(25)26)38(33(27)35)30-18-10-17-29(37)36(30)39/h3-21H,1-2H3
• InChIKey: LUKMLQNXWAZURX-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.43
LogP ≤ 5	8.00
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 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene?

The IUPAC name of 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene (CID 174126630) is 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene.

What is the SMILES notation for 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene?

The canonical SMILES for 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene is CC1(C)c2ccccc2N2c3c(cccc31)B1c3c(cc4ccccc4c32)-c2cccc3c4ccccc4n1c23.

What is the InChIKey of 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene?

The InChIKey is LUKMLQNXWAZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25BN2/c1-37(2)28-16-6-8-20-32(28)39-35-23-12-4-3-11-22(23)21-27-26-15-9-14-25-24-13-5-7-19-31(24)40(34(25)26)38(33(27)35)30-18-10-17-29(37)36(30)39/h3-21H,1-2H3.

What are the key properties of 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene?

30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene has a molecular weight of 508.43 g/mol, XLogP of 8.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene is sourced from PubChem (CID 174126630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).