3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene

C48H38 — CID 143190429

IUPAC3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene
SMILESC=C(/C=C\c1ccc2ccc(C)cc2c1C)c1cccc(-c2ccccc2-c2cccc(-c3ccc4c(c3)-c3ccccc3CC4)c2)c1
InChIInChI=1S/C48H38/c1-32-18-20-37-23-22-35(34(3)47(37)28-32)21-19-33(2)39-11-8-13-42(29-39)45-16-6-7-17-46(45)43-14-9-12-40(30-43)41-27-26-38-25-24-36-10-4-5-15-44(36)48(38)31-41/h4-23,26-31H,2,24-25H2,1,3H3/b21-19-
InChIKeyRVLNYENGEURJLB-VZCXRCSSSA-N
MW614.83 g/mol
LogP12.95
Rot. Bonds6

About 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene

3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene (PubChem CID 143190429) has the molecular formula C48H38 and a molecular weight of 614.83 g/mol. Its IUPAC name is 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene
PubChem CID143190429
Molecular FormulaC48H38
Molecular Weight614.83 g/mol
Exact Mass614.30
IUPAC Name3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene
SMILESC=C(/C=C\c1ccc2ccc(C)cc2c1C)c1cccc(-c2ccccc2-c2cccc(-c3ccc4c(c3)-c3ccccc3CC4)c2)c1
InChIInChI=1S/C48H38/c1-32-18-20-37-23-22-35(34(3)47(37)28-32)21-19-33(2)39-11-8-13-42(29-39)45-16-6-7-17-46(45)43-14-9-12-40(30-43)41-27-26-38-25-24-36-10-4-5-15-44(36)48(38)31-41/h4-23,26-31H,2,24-25H2,1,3H3/b21-19-
InChIKeyRVLNYENGEURJLB-VZCXRCSSSA-N
XLogP12.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene?
The IUPAC name of 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene (CID 143190429) is 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene.
What is the SMILES notation for 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene?
The canonical SMILES for 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene is C=C(/C=C\c1ccc2ccc(C)cc2c1C)c1cccc(-c2ccccc2-c2cccc(-c3ccc4c(c3)-c3ccccc3CC4)c2)c1.
What is the InChIKey of 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene?
The InChIKey is RVLNYENGEURJLB-VZCXRCSSSA-N. The full InChI is InChI=1S/C48H38/c1-32-18-20-37-23-22-35(34(3)47(37)28-32)21-19-33(2)39-11-8-13-42(29-39)45-16-6-7-17-46(45)43-14-9-12-40(30-43)41-27-26-38-25-24-36-10-4-5-15-44(36)48(38)31-41/h4-23,26-31H,2,24-25H2,1,3H3/b21-19-.
What are the key properties of 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene?
3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene has a molecular weight of 614.83 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[(3Z)-4-(1,7-dimethylnaphthalen-2-yl)buta-1,3-dien-2-yl]phenyl]phenyl]phenyl]-9,10-dihydrophenanthrene is sourced from PubChem (CID 143190429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).