(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine

C42H35N — CID 144969105

IUPAC(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(/C=C(\C)c1c2ccccc2c(C)c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C42H35N/c1-6-8-17-31(7-2)30(5)43-41(40-27-32-18-9-10-21-35(32)36-22-13-14-23-37(36)40)26-28(3)42-38-24-15-11-19-33(38)29(4)34-20-12-16-25-39(34)42/h6-27H,2,5H2,1,3-4H3/b8-6-,28-26+,31-17+,43-41+
InChIKeyQUYSYQVZSMSAHK-DWSUSRODSA-N
MW553.75 g/mol
LogP11.70
Rot. Bonds7

About (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine

(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine (PubChem CID 144969105) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine
PubChem CID144969105
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC Name(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(/C=C(\C)c1c2ccccc2c(C)c2ccccc12)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C42H35N/c1-6-8-17-31(7-2)30(5)43-41(40-27-32-18-9-10-21-35(32)36-22-13-14-23-37(36)40)26-28(3)42-38-24-15-11-19-33(38)29(4)34-20-12-16-25-39(34)42/h6-27H,2,5H2,1,3-4H3/b8-6-,28-26+,31-17+,43-41+
InChIKeyQUYSYQVZSMSAHK-DWSUSRODSA-N
XLogP11.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine
CID 145340351
8,9-bis(ethenyl)-12-hexa-2,4-dien-2-yl-5-hexa-1,3,5-trien-2-ylbenzo[10]annulene
CID 123191110
5-hexa-2,4-dien-2-ylbenzo[10]annulene
CID 123186746
4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
CID 123399272
1-dibenzofuran-3-yl-N-[(3E)-3-ethenylhexa-1,3,5-trien-2-yl]ethanimine
CID 167072413
N'-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N-(1-phenylethylidene)-6-propan-2-yl-9H-fluorene-1-carboximidamide
CID 156706370
chrysene;2-methylprop-1-ene
CID 173244266
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
(3E,5E,7E,9Z)-7-ethenyl-3,6-dimethylundeca-3,5,7,9-tetraen-2-one;1-ethylnaphthalene;methylsulfonylmethane
CID 144627691
3-anthracen-9-ylbut-2-enal
CID 174857112

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine?
The IUPAC name of (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine (CID 144969105) is (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine.
What is the SMILES notation for (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine?
The canonical SMILES for (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine is C=C/C(=C\C=C/C)C(=C)/N=C(/C=C(\C)c1c2ccccc2c(C)c2ccccc12)c1cc2ccccc2c2ccccc12.
What is the InChIKey of (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine?
The InChIKey is QUYSYQVZSMSAHK-DWSUSRODSA-N. The full InChI is InChI=1S/C42H35N/c1-6-8-17-31(7-2)30(5)43-41(40-27-32-18-9-10-21-35(32)36-22-13-14-23-37(36)40)26-28(3)42-38-24-15-11-19-33(38)29(4)34-20-12-16-25-39(34)42/h6-27H,2,5H2,1,3-4H3/b8-6-,28-26+,31-17+,43-41+.
What are the key properties of (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine?
(E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine has a molecular weight of 553.75 g/mol, XLogP of 11.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-3-(10-methylanthracen-9-yl)-1-phenanthren-9-ylbut-2-en-1-imine is sourced from PubChem (CID 144969105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).