(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile

C35H28N4O2 — CID 155448584

IUPAC(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1/N(c2ncccc2C)c2cc3ccccc3cc2C1(C)c1ccccc1
InChIInChI=1S/C35H28N4O2/c1-22-11-10-18-37-32(22)39-30-20-25-13-9-8-12-24(25)19-29(30)35(3,26-14-6-5-7-15-26)31(39)17-16-27-23(2)28(21-36)34(41)38(4)33(27)40/h5-20H,1-4H3/b27-16+,31-17+
InChIKeyFVRNDBJIOCLYEO-ZUFNFMDXSA-N
MW536.64 g/mol
LogP6.65
Rot. Bonds3

About (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile

(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 155448584) has the molecular formula C35H28N4O2 and a molecular weight of 536.64 g/mol. Its IUPAC name is (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID155448584
Molecular FormulaC35H28N4O2
Molecular Weight536.64 g/mol
Exact Mass536.22
IUPAC Name(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1/N(c2ncccc2C)c2cc3ccccc3cc2C1(C)c1ccccc1
InChIInChI=1S/C35H28N4O2/c1-22-11-10-18-37-32(22)39-30-20-25-13-9-8-12-24(25)19-29(30)35(3,26-14-6-5-7-15-26)31(39)17-16-27-23(2)28(21-36)34(41)38(4)33(27)40/h5-20H,1-4H3/b27-16+,31-17+
InChIKeyFVRNDBJIOCLYEO-ZUFNFMDXSA-N
XLogP6.65
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile (CID 155448584) is (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/C=C1/N(c2ncccc2C)c2cc3ccccc3cc2C1(C)c1ccccc1.
What is the InChIKey of (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is FVRNDBJIOCLYEO-ZUFNFMDXSA-N. The full InChI is InChI=1S/C35H28N4O2/c1-22-11-10-18-37-32(22)39-30-20-25-13-9-8-12-24(25)19-29(30)35(3,26-14-6-5-7-15-26)31(39)17-16-27-23(2)28(21-36)34(41)38(4)33(27)40/h5-20H,1-4H3/b27-16+,31-17+.
What are the key properties of (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile?
(5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 536.64 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1,4-dimethyl-5-[(2E)-2-[3-methyl-1-(3-methyl-2-pyridinyl)-3-phenylbenzo[f]indol-2-ylidene]ethylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 155448584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).