5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene

C39H30 — CID 143808730

IUPAC5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene
SMILESC=Cc1c(C=C)c2cc(-c3ccc(C4(C)C=CC=CC4)c4ccccc34)c3ccccc3c2c2ccccc12
InChIInChI=1S/C39H30/c1-4-26-27(5-2)36-25-35(30-17-9-12-20-34(30)38(36)33-19-11-8-15-28(26)33)31-21-22-37(32-18-10-7-16-29(31)32)39(3)23-13-6-14-24-39/h4-23,25H,1-2,24H2,3H3
InChIKeyUNDRAQBJEOGNDK-UHFFFAOYSA-N
MW498.67 g/mol
LogP11.03
Rot. Bonds4

About 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene

5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene (PubChem CID 143808730) has the molecular formula C39H30 and a molecular weight of 498.67 g/mol. Its IUPAC name is 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene.

Molecular Properties

Compound Name5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene
PubChem CID143808730
Molecular FormulaC39H30
Molecular Weight498.67 g/mol
Exact Mass498.23
IUPAC Name5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene
SMILESC=Cc1c(C=C)c2cc(-c3ccc(C4(C)C=CC=CC4)c4ccccc34)c3ccccc3c2c2ccccc12
InChIInChI=1S/C39H30/c1-4-26-27(5-2)36-25-35(30-17-9-12-20-34(30)38(36)33-19-11-8-15-28(26)33)31-21-22-37(32-18-10-7-16-29(31)32)39(3)23-13-6-14-24-39/h4-23,25H,1-2,24H2,3H3
InChIKeyUNDRAQBJEOGNDK-UHFFFAOYSA-N
XLogP11.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzo[c]phenanthren-5-ylphenyl)-3-(1-methylcyclohexa-2,4-dien-1-yl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170226685
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 139493370
9-iodo-10-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene
CID 129174445
N-(9,9-dimethylfluoren-2-yl)-8-methyl-9-[4-[2-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-N-phenyl-7,8-dihydrocarbazol-1-amine
CID 163501443
21-[4-[3-cyano-5,6-bis(ethenyl)benzo[c]phenanthren-8-yl]phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-10-carbonitrile
CID 143805589
9-ethenyl-10-methylphenanthrene
CID 123648763
21-(4-phenylnaphthalen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59629424
1,2-bis(ethenyl)-3,5-dimethylbenzo[10]annulene
CID 143743667
2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine
CID 146359975
5,5-dimethylcyclohexa-1,3-diene;1,2-xylene
CID 175128214
3-[3-(1-methylcyclohexa-2,4-dien-1-yl)phenyl]diaziridine
CID 129054588
14-[1,2-bis(ethenyl)benzo[e][1]benzofuran-5-yl]-17,17,34,34-tetramethyl-31-naphtho[2,1-b][1]benzofuran-5-yl-6,23-dioxanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21(33),22(30),24,26,28,31-pentadecaene
CID 142357775

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene?
The IUPAC name of 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene (CID 143808730) is 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene.
What is the SMILES notation for 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene?
The canonical SMILES for 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene is C=Cc1c(C=C)c2cc(-c3ccc(C4(C)C=CC=CC4)c4ccccc34)c3ccccc3c2c2ccccc12.
What is the InChIKey of 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene?
The InChIKey is UNDRAQBJEOGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30/c1-4-26-27(5-2)36-25-35(30-17-9-12-20-34(30)38(36)33-19-11-8-15-28(26)33)31-21-22-37(32-18-10-7-16-29(31)32)39(3)23-13-6-14-24-39/h4-23,25H,1-2,24H2,3H3.
What are the key properties of 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene?
5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene has a molecular weight of 498.67 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(ethenyl)-8-[4-(1-methylcyclohexa-2,4-dien-1-yl)naphthalen-1-yl]benzo[c]phenanthrene is sourced from PubChem (CID 143808730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).