4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine

C37H34N4O — CID 154926814

IUPAC4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine
SMILESNC1CC=C(c2ccc3c(n2)C2N=C(C4=CC=CCC4)CCC2C=C3)C=C1c1cccc2c1NC(c1ccccc1)O2
InChIInChI=1S/C37H34N4O/c38-30-19-16-27(22-29(30)28-12-7-13-33-36(28)41-37(42-33)26-10-5-2-6-11-26)32-21-18-25-15-14-24-17-20-31(23-8-3-1-4-9-23)39-34(24)35(25)40-32/h1-3,5-8,10-16,18,21-22,24,30,34,37,41H,4,9,17,19-20,38H2
InChIKeyFUPFQAAWILSAOC-UHFFFAOYSA-N
MW550.71 g/mol
LogP7.98
Rot. Bonds4

About 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine

4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 154926814) has the molecular formula C37H34N4O and a molecular weight of 550.71 g/mol. Its IUPAC name is 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine
PubChem CID154926814
Molecular FormulaC37H34N4O
Molecular Weight550.71 g/mol
Exact Mass550.27
IUPAC Name4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine
SMILESNC1CC=C(c2ccc3c(n2)C2N=C(C4=CC=CCC4)CCC2C=C3)C=C1c1cccc2c1NC(c1ccccc1)O2
InChIInChI=1S/C37H34N4O/c38-30-19-16-27(22-29(30)28-12-7-13-33-36(28)41-37(42-33)26-10-5-2-6-11-26)32-21-18-25-15-14-24-17-20-31(23-8-3-1-4-9-23)39-34(24)35(25)40-32/h1-3,5-8,10-16,18,21-22,24,30,34,37,41H,4,9,17,19-20,38H2
InChIKeyFUPFQAAWILSAOC-UHFFFAOYSA-N
XLogP7.98
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine (CID 154926814) is 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine is NC1CC=C(c2ccc3c(n2)C2N=C(C4=CC=CCC4)CCC2C=C3)C=C1c1cccc2c1NC(c1ccccc1)O2.
What is the InChIKey of 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is FUPFQAAWILSAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O/c38-30-19-16-27(22-29(30)28-12-7-13-33-36(28)41-37(42-33)26-10-5-2-6-11-26)32-21-18-25-15-14-24-17-20-31(23-8-3-1-4-9-23)39-34(24)35(25)40-32/h1-3,5-8,10-16,18,21-22,24,30,34,37,41H,4,9,17,19-20,38H2.
What are the key properties of 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine?
4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 550.71 g/mol, XLogP of 7.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-cyclohexa-1,3-dien-1-yl-6a,7,8,10a-tetrahydro-1,10-phenanthrolin-2-yl)-2-(2-phenyl-2,3-dihydro-1,3-benzoxazol-4-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 154926814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).