9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene

C48H36 — CID 143742640

IUPAC9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
SMILESC=Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4C)c3)c(C)c2)c2ccccc2c1C=C
InChIInChI=1S/C48H36/c1-5-33-29-47(45-20-11-9-18-43(45)39(33)6-2)37-22-24-40(31(3)26-37)34-15-13-16-35(28-34)41-25-23-38(27-32(41)4)48-30-36-14-7-8-17-42(36)44-19-10-12-21-46(44)48/h5-30H,1-2H2,3-4H3
InChIKeyFSBPDNLGGQOMLB-UHFFFAOYSA-N
MW612.82 g/mol
LogP13.72
Rot. Bonds6

About 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene

9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene (PubChem CID 143742640) has the molecular formula C48H36 and a molecular weight of 612.82 g/mol. Its IUPAC name is 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene.

Molecular Properties

Compound Name9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
PubChem CID143742640
Molecular FormulaC48H36
Molecular Weight612.82 g/mol
Exact Mass612.28
IUPAC Name9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
SMILESC=Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4C)c3)c(C)c2)c2ccccc2c1C=C
InChIInChI=1S/C48H36/c1-5-33-29-47(45-20-11-9-18-43(45)39(33)6-2)37-22-24-40(31(3)26-37)34-15-13-16-35(28-34)41-25-23-38(27-32(41)4)48-30-36-14-7-8-17-42(36)44-19-10-12-21-46(44)48/h5-30H,1-2H2,3-4H3
InChIKeyFSBPDNLGGQOMLB-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 513.72
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

4-[3-[3,4-bis(ethenyl)naphthalen-1-yl]phenyl]-2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 144860255
9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
2-[3,4-bis(ethenyl)phenyl]-7-phenanthren-9-ylphenanthrene
CID 143742939
9-[3-[9,9-dimethyl-7-(3-phenanthren-9-ylphenyl)fluoren-2-yl]phenyl]phenanthrene
CID 58881017
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
CID 143808978
9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
9-[2,3-bis(ethenyl)-4-phenanthren-9-ylnaphthalen-1-yl]phenanthrene
CID 143856224
9-[3-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]phenanthrene
CID 58569211
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
9-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenanthrene
CID 58883838

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene?
The IUPAC name of 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene (CID 143742640) is 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene.
What is the SMILES notation for 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene?
The canonical SMILES for 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene is C=Cc1cc(-c2ccc(-c3cccc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4C)c3)c(C)c2)c2ccccc2c1C=C.
What is the InChIKey of 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene?
The InChIKey is FSBPDNLGGQOMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36/c1-5-33-29-47(45-20-11-9-18-43(45)39(33)6-2)37-22-24-40(31(3)26-37)34-15-13-16-35(28-34)41-25-23-38(27-32(41)4)48-30-36-14-7-8-17-42(36)44-19-10-12-21-46(44)48/h5-30H,1-2H2,3-4H3.
What are the key properties of 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene?
9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene has a molecular weight of 612.82 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene is sourced from PubChem (CID 143742640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).