13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C37H19N5 — CID 140799304

About 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 140799304) has the molecular formula C37H19N5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 140799304
• Molecular Formula: C37H19N5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.16
• IUPAC Name: 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1nc(-n2c3cc4ccccc4cc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)nc2ccccc12
• InChI: InChI=1S/C37H19N5/c1-38-36-24-13-4-7-15-28(24)39-37(40-36)42-31-19-22-11-3-2-10-21(22)18-27(31)33-32(42)20-26-23-12-5-8-16-29(23)41-30-17-9-6-14-25(30)34(33)35(26)41/h2-20H
• InChIKey: BQJFGTNUSKGNFI-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 39.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 140799304) is 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is [C-]#[N+]c1nc(-n2c3cc4ccccc4cc3c3c4c5ccccc5n5c6ccccc6c(cc32)c45)nc2ccccc12.

What is the InChIKey of 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is BQJFGTNUSKGNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5/c1-38-36-24-13-4-7-15-28(24)39-37(40-36)42-31-19-22-11-3-2-10-21(22)18-27(31)33-32(42)20-26-23-12-5-8-16-29(23)41-30-17-9-6-14-25(30)34(33)35(26)41/h2-20H.

What are the key properties of 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 533.59 g/mol, XLogP of 9.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 140799304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).