2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

C29H25N3O — CID 69016107

IUPAC2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCCCc1nc2ccccc(=O)c2n1Cc1ccc2c(c1)CCc1ccccc1C2=CC#N
InChIInChI=1S/C29H25N3O/c1-2-7-28-31-26-10-5-6-11-27(33)29(26)32(28)19-20-12-15-24-22(18-20)14-13-21-8-3-4-9-23(21)25(24)16-17-30/h3-6,8-12,15-16,18H,2,7,13-14,19H2,1H3
InChIKeyROOGWQONEKDWLU-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.45
Rot. Bonds4

About 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile

2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (PubChem CID 69016107) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.

Molecular Properties

Compound Name2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
PubChem CID69016107
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile
SMILESCCCc1nc2ccccc(=O)c2n1Cc1ccc2c(c1)CCc1ccccc1C2=CC#N
InChIInChI=1S/C29H25N3O/c1-2-7-28-31-26-10-5-6-11-27(33)29(26)32(28)19-20-12-15-24-22(18-20)14-13-21-8-3-4-9-23(21)25(24)16-17-30/h3-6,8-12,15-16,18H,2,7,13-14,19H2,1H3
InChIKeyROOGWQONEKDWLU-UHFFFAOYSA-N
XLogP5.45
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The IUPAC name of 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile (CID 69016107) is 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile.
What is the SMILES notation for 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The canonical SMILES for 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is CCCc1nc2ccccc(=O)c2n1Cc1ccc2c(c1)CCc1ccccc1C2=CC#N.
What is the InChIKey of 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
The InChIKey is ROOGWQONEKDWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O/c1-2-7-28-31-26-10-5-6-11-27(33)29(26)32(28)19-20-12-15-24-22(18-20)14-13-21-8-3-4-9-23(21)25(24)16-17-30/h3-6,8-12,15-16,18H,2,7,13-14,19H2,1H3.
What are the key properties of 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile?
2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile has a molecular weight of 431.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]acetonitrile is sourced from PubChem (CID 69016107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).