2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one

C43H44N2O — CID 122374779

IUPAC2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCc1ccc(/N=C/c2ccc(-c3ccccc(-c4ccc(/C=N/c5ccc(CCCCC)cc5)cc4)c3=O)cc2)cc1
InChIInChI=1S/C43H44N2O/c1-3-5-7-11-33-19-27-39(28-20-33)44-31-35-15-23-37(24-16-35)41-13-9-10-14-42(43(41)46)38-25-17-36(18-26-38)32-45-40-29-21-34(22-30-40)12-8-6-4-2/h9-10,13-32H,3-8,11-12H2,1-2H3/b44-31+,45-32+
InChIKeyGLMLSOKPYLMTAI-WEXQKQNBSA-N
MW604.84 g/mol
LogP11.35
Rot. Bonds14

About 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one

2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 122374779) has the molecular formula C43H44N2O and a molecular weight of 604.84 g/mol. Its IUPAC name is 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID122374779
Molecular FormulaC43H44N2O
Molecular Weight604.84 g/mol
Exact Mass604.35
IUPAC Name2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
SMILESCCCCCc1ccc(/N=C/c2ccc(-c3ccccc(-c4ccc(/C=N/c5ccc(CCCCC)cc5)cc4)c3=O)cc2)cc1
InChIInChI=1S/C43H44N2O/c1-3-5-7-11-33-19-27-39(28-20-33)44-31-35-15-23-37(24-16-35)41-13-9-10-14-42(43(41)46)38-25-17-36(18-26-38)32-45-40-29-21-34(22-30-40)12-8-6-4-2/h9-10,13-32H,3-8,11-12H2,1-2H3/b44-31+,45-32+
InChIKeyGLMLSOKPYLMTAI-WEXQKQNBSA-N
XLogP11.35
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 101410625
1-(4-ethenylphenyl)-N-(4-nonylphenyl)methanimine
CID 143730274
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
N-(4-butylphenyl)-1-(4-phenoxyphenyl)methanimine
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N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
[3-[4-[(4-dodecylphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-dodecylphenyl)iminomethyl]benzoate
CID 100918052
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one (CID 122374779) is 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one is CCCCCc1ccc(/N=C/c2ccc(-c3ccccc(-c4ccc(/C=N/c5ccc(CCCCC)cc5)cc4)c3=O)cc2)cc1.
What is the InChIKey of 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is GLMLSOKPYLMTAI-WEXQKQNBSA-N. The full InChI is InChI=1S/C43H44N2O/c1-3-5-7-11-33-19-27-39(28-20-33)44-31-35-15-23-37(24-16-35)41-13-9-10-14-42(43(41)46)38-25-17-36(18-26-38)32-45-40-29-21-34(22-30-40)12-8-6-4-2/h9-10,13-32H,3-8,11-12H2,1-2H3/b44-31+,45-32+.
What are the key properties of 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 604.84 g/mol, XLogP of 11.35, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[4-[(4-pentylphenyl)iminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 122374779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).