2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol

C45H42N6O2 — CID 136897744

IUPAC2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc(/N=c4\oc5cc(N(CC)CC)ccc5cc4-c4nc5ccccc5[nH]4)cc3)cc2)c(O)c1
InChIInChI=1S/C45H42N6O2/c1-5-50(6-2)37-26-20-34(42(52)28-37)30-46-35-21-15-31(16-22-35)13-14-32-17-23-36(24-18-32)47-45-39(44-48-40-11-9-10-12-41(40)49-44)27-33-19-25-38(29-43(33)53-45)51(7-3)8-4/h9-12,15-30,52H,5-8H2,1-4H3,(H,48,49)/b46-30+,47-45-
InChIKeyXXEFXDIJYGXAMP-DJFSCEEOSA-N
MW698.87 g/mol
LogP9.76
Rot. Bonds10

About 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol

2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol (PubChem CID 136897744) has the molecular formula C45H42N6O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol
PubChem CID136897744
Molecular FormulaC45H42N6O2
Molecular Weight698.87 g/mol
Exact Mass698.34
IUPAC Name2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc(/N=c4\oc5cc(N(CC)CC)ccc5cc4-c4nc5ccccc5[nH]4)cc3)cc2)c(O)c1
InChIInChI=1S/C45H42N6O2/c1-5-50(6-2)37-26-20-34(42(52)28-37)30-46-35-21-15-31(16-22-35)13-14-32-17-23-36(24-18-32)47-45-39(44-48-40-11-9-10-12-41(40)49-44)27-33-19-25-38(29-43(33)53-45)51(7-3)8-4/h9-12,15-30,52H,5-8H2,1-4H3,(H,48,49)/b46-30+,47-45-
InChIKeyXXEFXDIJYGXAMP-DJFSCEEOSA-N
XLogP9.76
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol 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

3-(1H-benzimidazol-2-yl)-N,N-diethyl-2-(4-iodophenyl)iminochromen-7-amine
CID 102431222
4-[[3-(1H-benzimidazol-2-yl)chromen-2-ylidene]amino]benzonitrile
CID 4306404
5-(diethylamino)-2-(phenyliminomethyl)phenol
CID 641174
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
3-(1H-benzimidazol-2-yl)-2-(3-bromophenyl)iminochromen-7-ol
CID 135518454
7-(diethylamino)-3-[(4-hydroxyphenyl)iminomethyl]chromen-2-one
CID 71551316
3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1H-quinolin-2-one
CID 147955054
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
[4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]phenyl] thiocyanate
CID 135556431
3-[[3-(1H-benzimidazol-2-yl)-2-iminochromen-7-yl]-ethylamino]propanoic acid
CID 10959752
7-(diethylamino)-3-[(2-hydroxyphenyl)methylideneamino]chromen-2-one
CID 136745134
2-[(3,4-dichlorophenyl)iminomethyl]-5-(diethylamino)phenol
CID 693567

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol (CID 136897744) is 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/c2ccc(C#Cc3ccc(/N=c4\oc5cc(N(CC)CC)ccc5cc4-c4nc5ccccc5[nH]4)cc3)cc2)c(O)c1.
What is the InChIKey of 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol?
The InChIKey is XXEFXDIJYGXAMP-DJFSCEEOSA-N. The full InChI is InChI=1S/C45H42N6O2/c1-5-50(6-2)37-26-20-34(42(52)28-37)30-46-35-21-15-31(16-22-35)13-14-32-17-23-36(24-18-32)47-45-39(44-48-40-11-9-10-12-41(40)49-44)27-33-19-25-38(29-43(33)53-45)51(7-3)8-4/h9-12,15-30,52H,5-8H2,1-4H3,(H,48,49)/b46-30+,47-45-.
What are the key properties of 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol?
2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol has a molecular weight of 698.87 g/mol, XLogP of 9.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[[3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-ylidene]amino]phenyl]ethynyl]phenyl]iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 136897744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).