1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene

C44H34 — CID 143388645

IUPAC1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene
SMILESC=C(/C=C(\C)c1cccc2ccccc12)c1cccc(C2(C)C=CC(c3ccc4ccc5cccc6ccc3c4c56)=CC2)c1
InChIInChI=1S/C44H34/c1-29(27-30(2)38-16-8-10-31-9-4-5-15-39(31)38)36-13-7-14-37(28-36)44(3)25-23-32(24-26-44)40-21-19-35-18-17-33-11-6-12-34-20-22-41(40)43(35)42(33)34/h4-25,27-28H,1,26H2,2-3H3/b30-27+
InChIKeyVUBYVJFDVHRBGZ-KDJFERLWSA-N
MW562.76 g/mol
LogP12.16
Rot. Bonds5

About 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene

1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene (PubChem CID 143388645) has the molecular formula C44H34 and a molecular weight of 562.76 g/mol. Its IUPAC name is 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene.

Molecular Properties

Compound Name1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene
PubChem CID143388645
Molecular FormulaC44H34
Molecular Weight562.76 g/mol
Exact Mass562.27
IUPAC Name1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene
SMILESC=C(/C=C(\C)c1cccc2ccccc12)c1cccc(C2(C)C=CC(c3ccc4ccc5cccc6ccc3c4c56)=CC2)c1
InChIInChI=1S/C44H34/c1-29(27-30(2)38-16-8-10-31-9-4-5-15-39(31)38)36-13-7-14-37(28-36)44(3)25-23-32(24-26-44)40-21-19-35-18-17-33-11-6-12-34-20-22-41(40)43(35)42(33)34/h4-25,27-28H,1,26H2,2-3H3/b30-27+
InChIKeyVUBYVJFDVHRBGZ-KDJFERLWSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-ethenyl-1-methylcyclohexa-2,4-dien-1-yl)phenyl]-1-prop-1-en-2-ylnaphthalene
CID 145465455
7-(9,9-dimethylfluoren-2-yl)-N'-(1-naphthalen-1-ylethenyl)-N-(1-naphthalen-1-ylethylidene)naphthalene-2-carboximidamide
CID 144939296
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
7,7-dimethyl-4-(5-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045760
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
1,11-bis(prop-1-en-2-yl)chrysene
CID 175153714
2-(7-benzo[c]phenanthren-2-yl-9,9-dimethylfluoren-2-yl)benzo[c]phenanthrene
CID 123543063
4-(5-hexa-2,4-dien-2-ylbenzo[10]annulen-12-yl)pyrene
CID 123399272
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183
1,8-di(pyren-1-yl)pyrene
CID 58915622
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene?
The IUPAC name of 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene (CID 143388645) is 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene.
What is the SMILES notation for 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene?
The canonical SMILES for 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene is C=C(/C=C(\C)c1cccc2ccccc12)c1cccc(C2(C)C=CC(c3ccc4ccc5cccc6ccc3c4c56)=CC2)c1.
What is the InChIKey of 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene?
The InChIKey is VUBYVJFDVHRBGZ-KDJFERLWSA-N. The full InChI is InChI=1S/C44H34/c1-29(27-30(2)38-16-8-10-31-9-4-5-15-39(31)38)36-13-7-14-37(28-36)44(3)25-23-32(24-26-44)40-21-19-35-18-17-33-11-6-12-34-20-22-41(40)43(35)42(33)34/h4-25,27-28H,1,26H2,2-3H3/b30-27+.
What are the key properties of 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene?
1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene has a molecular weight of 562.76 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-[3-[(3E)-4-naphthalen-1-ylpenta-1,3-dien-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyrene is sourced from PubChem (CID 143388645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).