2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

C30H25N5O2 — CID 146193363

About 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile

2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (PubChem CID 146193363) has the molecular formula C30H25N5O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• PubChem CID: 146193363
• Molecular Formula: C30H25N5O2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.20
• IUPAC Name: 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1CCC(n2c(-c3ccc(C(=O)c4ccc(C=O)cc4)cc3)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C30H25N5O2/c31-15-13-19-3-11-24(12-4-19)35-27-25-14-16-32-29(25)33-17-26(27)34-30(35)23-9-7-22(8-10-23)28(37)21-5-1-20(18-36)2-6-21/h1-2,5-10,14,16-19,24H,3-4,11-13H2,(H,32,33)
• InChIKey: KVDILSYEBISUHN-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 104.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile (CID 146193363) is 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(-c3ccc(C(=O)c4ccc(C=O)cc4)cc3)nc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

The InChIKey is KVDILSYEBISUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O2/c31-15-13-19-3-11-24(12-4-19)35-27-25-14-16-32-29(25)33-17-26(27)34-30(35)23-9-7-22(8-10-23)28(37)21-5-1-20(18-36)2-6-21/h1-2,5-10,14,16-19,24H,3-4,11-13H2,(H,32,33).

What are the key properties of 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile?

2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile has a molecular weight of 487.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 146193363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).