(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile

C41H28N2 — CID 144924907

IUPAC(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
SMILES[H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H28N2/c1-28(24-29(26-42)27-43)30-16-18-31(19-17-30)33-21-22-38-37(25-33)40-36-15-9-8-10-32(36)20-23-39(40)41(38,34-11-4-2-5-12-34)35-13-6-3-7-14-35/h2-26,42H,1H2/b29-24+,42-26+
InChIKeyUYCQTZIZWHSSPU-FZGBGAAOSA-N
MW548.69 g/mol
LogP9.98
Rot. Bonds6

About (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile

(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile (PubChem CID 144924907) has the molecular formula C41H28N2 and a molecular weight of 548.69 g/mol. Its IUPAC name is (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
PubChem CID144924907
Molecular FormulaC41H28N2
Molecular Weight548.69 g/mol
Exact Mass548.23
IUPAC Name(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile
SMILES[H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H28N2/c1-28(24-29(26-42)27-43)30-16-18-31(19-17-30)33-21-22-38-37(25-33)40-36-15-9-8-10-32(36)20-23-39(40)41(38,34-11-4-2-5-12-34)35-13-6-3-7-14-35/h2-26,42H,1H2/b29-24+,42-26+
InChIKeyUYCQTZIZWHSSPU-FZGBGAAOSA-N
XLogP9.98
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2E)-2-methanimidoyl-4-[4-(6,9,9-triphenylfluoren-3-yl)phenyl]penta-2,4-dienenitrile
CID 144924647
5-[6-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]-9,9-diphenylfluoren-3-yl]pyridine-3-carbonitrile
CID 144925213
(2E)-4-[4-[6-[4-[(3E)-4-cyano-5-iminopenta-1,3-dien-2-yl]phenyl]naphthalen-2-yl]phenyl]-2-methanimidoylpenta-2,4-dienenitrile
CID 144924715
ethane;(E)-2-ethenyl-4-(4-spiro[benzo[c]fluorene-7,9'-fluorene]-10-ylphenyl)but-2-enenitrile
CID 144925061
2-[3-[3-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121450602
4-[4-[4-[3-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 171588962
4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 168777357
4-[4-(7,7-diphenylbenzo[g]fluoren-9-yl)phenyl]pyridine-2-carbonitrile
CID 118398099
2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 134487429
2,4-diphenyl-6-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 158764717
9-[3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-7,7-diphenylbenzo[c]fluorene
CID 144924595
4-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylbenzo[c]fluoren-7-yl]benzonitrile
CID 157459321

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile (CID 144924907) is (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile is [H]/N=C/C(C#N)=C\C(=C)c1ccc(-c2ccc3c(c2)-c2c(ccc4ccccc24)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile?
The InChIKey is UYCQTZIZWHSSPU-FZGBGAAOSA-N. The full InChI is InChI=1S/C41H28N2/c1-28(24-29(26-42)27-43)30-16-18-31(19-17-30)33-21-22-38-37(25-33)40-36-15-9-8-10-32(36)20-23-39(40)41(38,34-11-4-2-5-12-34)35-13-6-3-7-14-35/h2-26,42H,1H2/b29-24+,42-26+.
What are the key properties of (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile?
(2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile has a molecular weight of 548.69 g/mol, XLogP of 9.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[4-(7,7-diphenylbenzo[c]fluoren-10-yl)phenyl]-2-methanimidoylpenta-2,4-dienenitrile is sourced from PubChem (CID 144924907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).