6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene

C48H42N4O — CID 145083062

IUPAC6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene
SMILESCc1ccccc1.[H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N\[H])c2ccc(-c3cccc4c3oc3ccc(Nc5ccc(C)cc5C=C)cc34)cc2)cc1
InChIInChI=1S/C41H34N4O.C7H8/c1-4-28-23-26(2)10-20-39(28)45-33-19-21-40-36(24-33)35-9-5-8-34(41(35)46-40)30-13-17-32(18-14-30)38(44)25-37(43)31-15-11-29(12-16-31)27(3)7-6-22-42;1-7-5-3-2-4-6-7/h4-25,42,44-45H,1,3,43H2,2H3;2-6H,1H3/b7-6-,37-25-,42-22+,44-38+;
InChIKeyJBNROSJBAFZXFF-BNVXMASCSA-N
MW690.89 g/mol
LogP12.53
Rot. Bonds10

About 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene

6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene (PubChem CID 145083062) has the molecular formula C48H42N4O and a molecular weight of 690.89 g/mol. Its IUPAC name is 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene.

Molecular Properties

Compound Name6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene
PubChem CID145083062
Molecular FormulaC48H42N4O
Molecular Weight690.89 g/mol
Exact Mass690.34
IUPAC Name6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene
SMILESCc1ccccc1.[H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N\[H])c2ccc(-c3cccc4c3oc3ccc(Nc5ccc(C)cc5C=C)cc34)cc2)cc1
InChIInChI=1S/C41H34N4O.C7H8/c1-4-28-23-26(2)10-20-39(28)45-33-19-21-40-36(24-33)35-9-5-8-34(41(35)46-40)30-13-17-32(18-14-30)38(44)25-37(43)31-15-11-29(12-16-31)27(3)7-6-22-42;1-7-5-3-2-4-6-7/h4-25,42,44-45H,1,3,43H2,2H3;2-6H,1H3/b7-6-,37-25-,42-22+,44-38+;
InChIKeyJBNROSJBAFZXFF-BNVXMASCSA-N
XLogP12.53
TPSA98.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 512.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene?
The IUPAC name of 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene (CID 145083062) is 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene.
What is the SMILES notation for 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene?
The canonical SMILES for 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene is Cc1ccccc1.[H]/N=C/C=C\C(=C)c1ccc(/C(N)=C/C(=N\[H])c2ccc(-c3cccc4c3oc3ccc(Nc5ccc(C)cc5C=C)cc34)cc2)cc1.
What is the InChIKey of 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene?
The InChIKey is JBNROSJBAFZXFF-BNVXMASCSA-N. The full InChI is InChI=1S/C41H34N4O.C7H8/c1-4-28-23-26(2)10-20-39(28)45-33-19-21-40-36(24-33)35-9-5-8-34(41(35)46-40)30-13-17-32(18-14-30)38(44)25-37(43)31-15-11-29(12-16-31)27(3)7-6-22-42;1-7-5-3-2-4-6-7/h4-25,42,44-45H,1,3,43H2,2H3;2-6H,1H3/b7-6-,37-25-,42-22+,44-38+;.
What are the key properties of 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene?
6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene has a molecular weight of 690.89 g/mol, XLogP of 12.53, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(Z)-3-amino-3-[4-[(3Z)-5-iminopenta-1,3-dien-2-yl]phenyl]prop-2-enimidoyl]phenyl]-N-(2-ethenyl-4-methylphenyl)dibenzofuran-2-amine;toluene is sourced from PubChem (CID 145083062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).