2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine

C44H40N4 — CID 143295799

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine
SMILESC=C/C=C\c1c(C)c2ccncc2n1C1=CCC(C)(c2ccc(Cc3ccc(-n4c(/C=C\C=C)c(C)c5ccncc54)cc3)cc2)C=C1
InChIInChI=1S/C44H40N4/c1-6-8-10-40-31(3)38-22-26-45-29-42(38)47(40)36-18-14-34(15-19-36)28-33-12-16-35(17-13-33)44(5)24-20-37(21-25-44)48-41(11-9-7-2)32(4)39-23-27-46-30-43(39)48/h6-24,26-27,29-30H,1-2,25,28H2,3-5H3/b10-8-,11-9-
InChIKeyICCHWEQLVPNWHG-WGEIWTTOSA-N
MW624.83 g/mol
LogP10.74
Rot. Bonds9

About 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine

2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine (PubChem CID 143295799) has the molecular formula C44H40N4 and a molecular weight of 624.83 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine
PubChem CID143295799
Molecular FormulaC44H40N4
Molecular Weight624.83 g/mol
Exact Mass624.33
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine
SMILESC=C/C=C\c1c(C)c2ccncc2n1C1=CCC(C)(c2ccc(Cc3ccc(-n4c(/C=C\C=C)c(C)c5ccncc54)cc3)cc2)C=C1
InChIInChI=1S/C44H40N4/c1-6-8-10-40-31(3)38-22-26-45-29-42(38)47(40)36-18-14-34(15-19-36)28-33-12-16-35(17-13-33)44(5)24-20-37(21-25-44)48-41(11-9-7-2)32(4)39-23-27-46-30-43(39)48/h6-24,26-27,29-30H,1-2,25,28H2,3-5H3/b10-8-,11-9-
InChIKeyICCHWEQLVPNWHG-WGEIWTTOSA-N
XLogP10.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine (CID 143295799) is 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine is C=C/C=C\c1c(C)c2ccncc2n1C1=CCC(C)(c2ccc(Cc3ccc(-n4c(/C=C\C=C)c(C)c5ccncc54)cc3)cc2)C=C1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine?
The InChIKey is ICCHWEQLVPNWHG-WGEIWTTOSA-N. The full InChI is InChI=1S/C44H40N4/c1-6-8-10-40-31(3)38-22-26-45-29-42(38)47(40)36-18-14-34(15-19-36)28-33-12-16-35(17-13-33)44(5)24-20-37(21-25-44)48-41(11-9-7-2)32(4)39-23-27-46-30-43(39)48/h6-24,26-27,29-30H,1-2,25,28H2,3-5H3/b10-8-,11-9-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine?
2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine has a molecular weight of 624.83 g/mol, XLogP of 10.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-[4-[[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylpyrrolo[2,3-c]pyridin-1-yl]-1-methylcyclohexa-2,4-dien-1-yl]phenyl]methyl]phenyl]-3-methylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 143295799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).