1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole

C41H37N — CID 143637493

IUPAC1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole
SMILESC=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccc(-c2c(C=C)c(C=C)c(-c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C41H37N/c1-8-12-23-38-29(6)30(7)39(24-13-9-2)42(38)32-25-26-35(28(5)27-32)41-34(11-4)33(10-3)40(31-19-15-14-16-20-31)36-21-17-18-22-37(36)41/h8-27H,1-4H2,5-7H3/b23-12-,24-13-
InChIKeyZVIWBHKNWWIHTA-KBZHBASMSA-N
MW543.75 g/mol
LogP11.57
Rot. Bonds9

About 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole

1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole (PubChem CID 143637493) has the molecular formula C41H37N and a molecular weight of 543.75 g/mol. Its IUPAC name is 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole.

Molecular Properties

Compound Name1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole
PubChem CID143637493
Molecular FormulaC41H37N
Molecular Weight543.75 g/mol
Exact Mass543.29
IUPAC Name1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole
SMILESC=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccc(-c2c(C=C)c(C=C)c(-c3ccccc3)c3ccccc23)c(C)c1
InChIInChI=1S/C41H37N/c1-8-12-23-38-29(6)30(7)39(24-13-9-2)42(38)32-25-26-35(28(5)27-32)41-34(11-4)33(10-3)40(31-19-15-14-16-20-31)36-21-17-18-22-37(36)41/h8-27H,1-4H2,5-7H3/b23-12-,24-13-
InChIKeyZVIWBHKNWWIHTA-KBZHBASMSA-N
XLogP11.57
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(ethenyl)-4-phenylphenyl]-2,3-bis(ethenyl)-4-phenylnaphthalene;ethane
CID 145309553
9-[4-[3-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-1,4-bis(4-carbazol-9-ylphenyl)naphthalen-2-yl]phenyl]carbazole
CID 89334592
N-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]phenyl]-N-[4-[3-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 138467856
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
2-[(1Z)-buta-1,3-dienyl]-1-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]phenyl]phenyl]-3-methylindole
CID 167237236
9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
CID 167161151
9-(3-methyl-4-phenylphenyl)carbazole
CID 138667631
3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
CID 142521171
2-[6,7-bis(ethenyl)-5,8-diphenylnaphthalen-2-yl]-5-(4-phenylphenyl)phenanthridin-6-one
CID 142363203
2-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-5,8-diphenylnaphthalen-2-yl]-1-phenylbenzimidazole
CID 170001733
9,10-diphenylanthracene;ethane;prop-1-ene
CID 90840257
2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 167304376

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole?
The IUPAC name of 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole (CID 143637493) is 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole.
What is the SMILES notation for 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole?
The canonical SMILES for 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole is C=C/C=C\c1c(C)c(C)c(/C=C\C=C)n1-c1ccc(-c2c(C=C)c(C=C)c(-c3ccccc3)c3ccccc23)c(C)c1.
What is the InChIKey of 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole?
The InChIKey is ZVIWBHKNWWIHTA-KBZHBASMSA-N. The full InChI is InChI=1S/C41H37N/c1-8-12-23-38-29(6)30(7)39(24-13-9-2)42(38)32-25-26-35(28(5)27-32)41-34(11-4)33(10-3)40(31-19-15-14-16-20-31)36-21-17-18-22-37(36)41/h8-27H,1-4H2,5-7H3/b23-12-,24-13-.
What are the key properties of 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole?
1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole has a molecular weight of 543.75 g/mol, XLogP of 11.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,3-bis(ethenyl)-4-phenylnaphthalen-1-yl]-3-methylphenyl]-2,5-bis[(1Z)-buta-1,3-dienyl]-3,4-dimethylpyrrole is sourced from PubChem (CID 143637493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).