1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole

C41H30ClN3 — CID 145369569

IUPAC1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
SMILESC=Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(Cl)n4)c3)c2)c2ccccc12
InChIInChI=1S/C41H30ClN3/c1-3-12-39-35(4-2)36-19-8-9-20-40(36)45(39)34-18-11-16-32(26-34)31-15-10-17-33(25-31)38-27-37(43-41(42)44-38)30-23-21-29(22-24-30)28-13-6-5-7-14-28/h3-27H,2H2,1H3/b12-3-
InChIKeyPKRHLLUMAHINHR-BASWHVEKSA-N
MW600.17 g/mol
LogP11.42
Rot. Bonds7

About 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole

1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole (PubChem CID 145369569) has the molecular formula C41H30ClN3 and a molecular weight of 600.17 g/mol. Its IUPAC name is 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole.

Molecular Properties

Compound Name1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
PubChem CID145369569
Molecular FormulaC41H30ClN3
Molecular Weight600.17 g/mol
Exact Mass599.21
IUPAC Name1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
SMILESC=Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(Cl)n4)c3)c2)c2ccccc12
InChIInChI=1S/C41H30ClN3/c1-3-12-39-35(4-2)36-19-8-9-20-40(36)45(39)34-18-11-16-32(26-34)31-15-10-17-33(25-31)38-27-37(43-41(42)44-38)30-23-21-29(22-24-30)28-13-6-5-7-14-28/h3-27H,2H2,1H3/b12-3-
InChIKeyPKRHLLUMAHINHR-BASWHVEKSA-N
XLogP11.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.17
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
3-ethenyl-1-[3-[3-[3-ethenyl-4-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]phenyl]phenyl]-2-[(Z)-prop-1-enyl]indole
CID 171844963
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
9-[3-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 118901401
9-[3-[4-[2-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]phenyl]carbazole;9-[3-[4-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 159741626
9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole;9-[3-[2-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole;9-[3-[4-[3-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 161143543
1-[3-[2-(3-phenylphenyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]-2-[(Z)-prop-1-enyl]indol-3-amine
CID 130343527
3-ethenyl-10-phenyl-1-[4-phenyl-6-[3-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]-2-[(Z)-prop-1-enyl]pyrrolo[2,3-a]carbazole
CID 167157398
9-[3-[6-(3-carbazol-9-ylphenyl)-2-chloropyrimidin-4-yl]phenyl]carbazole;9-[3-[6-(3-carbazol-9-ylphenyl)-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;(3-phenylphenyl)boronic acid
CID 162001771
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-ethenylcarbazole
CID 59629845
9-[3-[4-[4-(4-carbazol-9-ylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901389
9-[3-[4-(4-carbazol-9-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 118901397

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The IUPAC name of 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole (CID 145369569) is 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole.
What is the SMILES notation for 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The canonical SMILES for 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole is C=Cc1c(/C=C\C)n(-c2cccc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(Cl)n4)c3)c2)c2ccccc12.
What is the InChIKey of 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
The InChIKey is PKRHLLUMAHINHR-BASWHVEKSA-N. The full InChI is InChI=1S/C41H30ClN3/c1-3-12-39-35(4-2)36-19-8-9-20-40(36)45(39)34-18-11-16-32(26-34)31-15-10-17-33(25-31)38-27-37(43-41(42)44-38)30-23-21-29(22-24-30)28-13-6-5-7-14-28/h3-27H,2H2,1H3/b12-3-.
What are the key properties of 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole?
1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole has a molecular weight of 600.17 g/mol, XLogP of 11.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 145369569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).