2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene

C40H26S — CID 152627855

IUPAC2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene
SMILESc1ccc(-c2ccc3c(ccc4ccccc43)c2Sc2c(-c3ccccc3)ccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C40H26S/c1-3-11-27(12-4-1)33-23-25-35-31-17-9-7-15-29(31)19-21-37(35)39(33)41-40-34(28-13-5-2-6-14-28)24-26-36-32-18-10-8-16-30(32)20-22-38(36)40/h1-26H
InChIKeyZCWWMOJNJWEWAH-UHFFFAOYSA-N
MW538.72 g/mol
LogP11.78
Rot. Bonds4

About 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene

2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene (PubChem CID 152627855) has the molecular formula C40H26S and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene.

Molecular Properties

Compound Name2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene
PubChem CID152627855
Molecular FormulaC40H26S
Molecular Weight538.72 g/mol
Exact Mass538.18
IUPAC Name2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene
SMILESc1ccc(-c2ccc3c(ccc4ccccc43)c2Sc2c(-c3ccccc3)ccc3c2ccc2ccccc23)cc1
InChIInChI=1S/C40H26S/c1-3-11-27(12-4-1)33-23-25-35-31-17-9-7-15-29(31)19-21-37(35)39(33)41-40-34(28-13-5-2-6-14-28)24-26-36-32-18-10-8-16-30(32)20-22-38(36)40/h1-26H
InChIKeyZCWWMOJNJWEWAH-UHFFFAOYSA-N
XLogP11.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-(2-phenylnaphthalen-1-yl)sulfanylnaphthalene
CID 68507510
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
1-phenylphenanthrene;pyrazine
CID 175377735
2-naphthalen-1-yl-1-(2-phenylphenyl)phenanthrene
CID 166133941
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
1,2-diphenylnaphthalene
CID 11208267
chrysene;iron
CID 157379031
1,3-diphenylphenanthrene
CID 13011098
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
1-bromo-2-phenylnaphthalene
CID 10956972

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene?
The IUPAC name of 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene (CID 152627855) is 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene.
What is the SMILES notation for 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene?
The canonical SMILES for 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene is c1ccc(-c2ccc3c(ccc4ccccc43)c2Sc2c(-c3ccccc3)ccc3c2ccc2ccccc23)cc1.
What is the InChIKey of 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene?
The InChIKey is ZCWWMOJNJWEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S/c1-3-11-27(12-4-1)33-23-25-35-31-17-9-7-15-29(31)19-21-37(35)39(33)41-40-34(28-13-5-2-6-14-28)24-26-36-32-18-10-8-16-30(32)20-22-38(36)40/h1-26H.
What are the key properties of 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene?
2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene has a molecular weight of 538.72 g/mol, XLogP of 11.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2-phenylphenanthren-1-yl)sulfanylphenanthrene is sourced from PubChem (CID 152627855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).