(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile

C47H33FN6O3 — CID 130273776

IUPAC(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
SMILESCOc1cc(-c2ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c[nH]c5ccc(-c6ccc(F)cc6)cc45)\c4cccnc4)/c4cccnc4)c3c2)cc(OC)c1OC
InChIInChI=1S/C47H33FN6O3/c1-55-43-20-33(21-44(56-2)47(43)57-3)30-11-15-42-36(19-30)40(27-54-42)38(23-50)46(32-7-5-17-52-25-32)45(31-6-4-16-51-24-31)37(22-49)39-26-53-41-14-10-29(18-35(39)41)28-8-12-34(48)13-9-28/h4-21,24-27,53-54H,1-3H3/b45-37-,46-38-
InChIKeyNMJVASCRNBRRRU-IKEJWENHSA-N
MW748.82 g/mol
LogP10.51
Rot. Bonds10

About (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile

(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile (PubChem CID 130273776) has the molecular formula C47H33FN6O3 and a molecular weight of 748.82 g/mol. Its IUPAC name is (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
PubChem CID130273776
Molecular FormulaC47H33FN6O3
Molecular Weight748.82 g/mol
Exact Mass748.26
IUPAC Name(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile
SMILESCOc1cc(-c2ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c[nH]c5ccc(-c6ccc(F)cc6)cc45)\c4cccnc4)/c4cccnc4)c3c2)cc(OC)c1OC
InChIInChI=1S/C47H33FN6O3/c1-55-43-20-33(21-44(56-2)47(43)57-3)30-11-15-42-36(19-30)40(27-54-42)38(23-50)46(32-7-5-17-52-25-32)45(31-6-4-16-51-24-31)37(22-49)39-26-53-41-14-10-29(18-35(39)41)28-8-12-34(48)13-9-28/h4-21,24-27,53-54H,1-3H3/b45-37-,46-38-
InChIKeyNMJVASCRNBRRRU-IKEJWENHSA-N
XLogP10.51
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.82
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The IUPAC name of (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile (CID 130273776) is (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile.
What is the SMILES notation for (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The canonical SMILES for (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile is COc1cc(-c2ccc3[nH]cc(/C(C#N)=C(C(=C(\C#N)c4c[nH]c5ccc(-c6ccc(F)cc6)cc45)\c4cccnc4)/c4cccnc4)c3c2)cc(OC)c1OC.
What is the InChIKey of (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
The InChIKey is NMJVASCRNBRRRU-IKEJWENHSA-N. The full InChI is InChI=1S/C47H33FN6O3/c1-55-43-20-33(21-44(56-2)47(43)57-3)30-11-15-42-36(19-30)40(27-54-42)38(23-50)46(32-7-5-17-52-25-32)45(31-6-4-16-51-24-31)37(22-49)39-26-53-41-14-10-29(18-35(39)41)28-8-12-34(48)13-9-28/h4-21,24-27,53-54H,1-3H3/b45-37-,46-38-.
What are the key properties of (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile?
(2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile has a molecular weight of 748.82 g/mol, XLogP of 10.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-[5-(4-fluorophenyl)-1H-indol-3-yl]-3,4-dipyridin-3-yl-5-[5-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]hexa-2,4-dienedinitrile is sourced from PubChem (CID 130273776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).