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

C39H36N2 — CID 171844963

IUPAC3-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
SMILESC=Cc1c(/C=C\C=C/C)cn(-c2cccc(-c3cccc(-n4c(/C=C\C)c(C=C)c5ccccc54)c3)c2)c1/C=C\C
InChIInChI=1S/C39H36N2/c1-6-11-12-19-31-28-40(37(17-7-2)34(31)9-4)32-22-15-20-29(26-32)30-21-16-23-33(27-30)41-38(18-8-3)35(10-5)36-24-13-14-25-39(36)41/h6-28H,4-5H2,1-3H3/b11-6-,17-7-,18-8-,19-12-
InChIKeyKDPKVYPFFRROHS-MHOIKOLZSA-N
MW532.73 g/mol
LogP11.03
Rot. Bonds9

About 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

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 (PubChem CID 171844963) has the molecular formula C39H36N2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171844963
Molecular FormulaC39H36N2
Molecular Weight532.73 g/mol
Exact Mass532.29
IUPAC Name3-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
SMILESC=Cc1c(/C=C\C=C/C)cn(-c2cccc(-c3cccc(-n4c(/C=C\C)c(C=C)c5ccccc54)c3)c2)c1/C=C\C
InChIInChI=1S/C39H36N2/c1-6-11-12-19-31-28-40(37(17-7-2)34(31)9-4)32-22-15-20-29(26-32)30-21-16-23-33(27-30)41-38(18-8-3)35(10-5)36-24-13-14-25-39(36)41/h6-28H,4-5H2,1-3H3/b11-6-,17-7-,18-8-,19-12-
InChIKeyKDPKVYPFFRROHS-MHOIKOLZSA-N
XLogP11.03
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
1-[3-[3-[2-chloro-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
CID 145369569
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
N-[4-[4-[3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indol-5-yl]phenyl]phenyl]-N,4-diphenylaniline
CID 170106811
1-ethenyl-3-(3-phenylphenyl)-2-prop-1-enyl-[1]benzofuro[2,3-e]indole
CID 123383363
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-9-methylcarbazole
CID 134240129
5-bromo-3-ethenyl-1-phenyl-2-[(Z)-prop-1-enyl]indole
CID 144919540
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
CID 135160706
3-ethenyl-1-[4-(4-methyl-10-phenyl-3,4-dihydroanthracen-9-yl)phenyl]-2-[(Z)-prop-1-enyl]indole
CID 138672161
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
CID 138534156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1c(/C=C\C=C/C)cn(-c2cccc(-c3cccc(-n4c(/C=C\C)c(C=C)c5ccccc54)c3)c2)c1/C=C\C.
What is the InChIKey of 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?
The InChIKey is KDPKVYPFFRROHS-MHOIKOLZSA-N. The full InChI is InChI=1S/C39H36N2/c1-6-11-12-19-31-28-40(37(17-7-2)34(31)9-4)32-22-15-20-29(26-32)30-21-16-23-33(27-30)41-38(18-8-3)35(10-5)36-24-13-14-25-39(36)41/h6-28H,4-5H2,1-3H3/b11-6-,17-7-,18-8-,19-12-.
What are the key properties of 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?
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 has a molecular weight of 532.73 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171844963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).