(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile

C66H40N6 — CID 139179031

IUPAC(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(/C=C(\C#N)c2ccc(-n3c(-c4ccccc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1)c1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C66H40N6/c67-41-49(45-31-35-51(36-32-45)71-63-59-25-13-9-21-55(59)53-19-7-11-23-57(53)61(63)69-65(71)47-15-3-1-4-16-47)39-43-27-29-44(30-28-43)40-50(42-68)46-33-37-52(38-34-46)72-64-60-26-14-10-22-56(60)54-20-8-12-24-58(54)62(64)70-66(72)48-17-5-2-6-18-48/h1-40H/b49-39+,50-40+
InChIKeyQDPCXJUXKDWANI-XZRFTTNYSA-N
MW917.09 g/mol
LogP16.44
Rot. Bonds8

About (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile

(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile (PubChem CID 139179031) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile
PubChem CID139179031
Molecular FormulaC66H40N6
Molecular Weight917.09 g/mol
Exact Mass916.33
IUPAC Name(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(/C=C(\C#N)c2ccc(-n3c(-c4ccccc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1)c1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C66H40N6/c67-41-49(45-31-35-51(36-32-45)71-63-59-25-13-9-21-55(59)53-19-7-11-23-57(53)61(63)69-65(71)47-15-3-1-4-16-47)39-43-27-29-44(30-28-43)40-50(42-68)46-33-37-52(38-34-46)72-64-60-26-14-10-22-56(60)54-20-8-12-24-58(54)62(64)70-66(72)48-17-5-2-6-18-48/h1-40H/b49-39+,50-40+
InChIKeyQDPCXJUXKDWANI-XZRFTTNYSA-N
XLogP16.44
TPSA83.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.09
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile with MolForge

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Related Compounds

3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylphenanthro[9,10-d]imidazole
CID 126494792
5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550
2-[3,5-bis(4,6-diphenyl-2-pyridinyl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279828
4-[4-[2-[4-(N-phenylanilino)phenyl]phenanthro[9,10-d]imidazol-3-yl]phenyl]benzonitrile
CID 132513511
2-[3,5-bis(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 89279864
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
(E)-2-phenyl-3-(4-phenylphenyl)prop-2-enenitrile
CID 6450896
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
4-[14-(4-cyanophenyl)-5,15-diphenyl-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7,9,11(22),12(16),13,17,19-decaen-4-yl]benzonitrile
CID 89057621

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile (CID 139179031) is (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccc(/C=C(\C#N)c2ccc(-n3c(-c4ccccc4)nc4c5ccccc5c5ccccc5c43)cc2)cc1)c1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile?
The InChIKey is QDPCXJUXKDWANI-XZRFTTNYSA-N. The full InChI is InChI=1S/C66H40N6/c67-41-49(45-31-35-51(36-32-45)71-63-59-25-13-9-21-55(59)53-19-7-11-23-57(53)61(63)69-65(71)47-15-3-1-4-16-47)39-43-27-29-44(30-28-43)40-50(42-68)46-33-37-52(38-34-46)72-64-60-26-14-10-22-56(60)54-20-8-12-24-58(54)62(64)70-66(72)48-17-5-2-6-18-48/h1-40H/b49-39+,50-40+.
What are the key properties of (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile?
(Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile has a molecular weight of 917.09 g/mol, XLogP of 16.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(Z)-2-cyano-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]ethenyl]phenyl]-2-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 139179031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).