5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane

C36H51N — CID 145352120

IUPAC5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
SMILESCCCC.CCCC(C)CC.Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(N)ccc3CCC2)cc1
InChIInChI=1S/C25H25N.C7H16.C4H10/c1-17-6-10-20(11-7-17)23-5-3-4-19-14-15-22(26)16-24(19)25(23)21-12-8-18(2)9-13-21;1-4-6-7(3)5-2;1-3-4-2/h6-16H,3-5,26H2,1-2H3;7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyPKXKFJWXPDOTHV-UHFFFAOYSA-N
MW497.81 g/mol
LogP10.82
Rot. Bonds6

About 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane

5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane (PubChem CID 145352120) has the molecular formula C36H51N and a molecular weight of 497.81 g/mol. Its IUPAC name is 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane.

Molecular Properties

Compound Name5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
PubChem CID145352120
Molecular FormulaC36H51N
Molecular Weight497.81 g/mol
Exact Mass497.40
IUPAC Name5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane
SMILESCCCC.CCCC(C)CC.Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(N)ccc3CCC2)cc1
InChIInChI=1S/C25H25N.C7H16.C4H10/c1-17-6-10-20(11-7-17)23-5-3-4-19-14-15-22(26)16-24(19)25(23)21-12-8-18(2)9-13-21;1-4-6-7(3)5-2;1-3-4-2/h6-16H,3-5,26H2,1-2H3;7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyPKXKFJWXPDOTHV-UHFFFAOYSA-N
XLogP10.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane?
The IUPAC name of 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane (CID 145352120) is 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane.
What is the SMILES notation for 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane?
The canonical SMILES for 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane is CCCC.CCCC(C)CC.Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(N)ccc3CCC2)cc1.
What is the InChIKey of 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane?
The InChIKey is PKXKFJWXPDOTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N.C7H16.C4H10/c1-17-6-10-20(11-7-17)23-5-3-4-19-14-15-22(26)16-24(19)25(23)21-12-8-18(2)9-13-21;1-4-6-7(3)5-2;1-3-4-2/h6-16H,3-5,26H2,1-2H3;7H,4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane?
5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane has a molecular weight of 497.81 g/mol, XLogP of 10.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-3-amine;butane;3-methylhexane is sourced from PubChem (CID 145352120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).