2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole

C35H26S — CID 88900017

IUPAC2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole
SMILESCC(C)c1ccc2c(ccc3cc(-c4cccc(-c5cc6ccc7ccccc7c6s5)c4)ccc32)c1
InChIInChI=1S/C35H26S/c1-22(2)24-14-16-31-27(18-24)11-12-28-19-26(15-17-32(28)31)25-7-5-8-29(20-25)34-21-30-13-10-23-6-3-4-9-33(23)35(30)36-34/h3-22H,1-2H3
InChIKeyXXCKAYYGHNLIRZ-UHFFFAOYSA-N
MW478.66 g/mol
LogP10.82
Rot. Bonds3

About 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole

2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole (PubChem CID 88900017) has the molecular formula C35H26S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole.

Molecular Properties

Compound Name2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole
PubChem CID88900017
Molecular FormulaC35H26S
Molecular Weight478.66 g/mol
Exact Mass478.18
IUPAC Name2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole
SMILESCC(C)c1ccc2c(ccc3cc(-c4cccc(-c5cc6ccc7ccccc7c6s5)c4)ccc32)c1
InChIInChI=1S/C35H26S/c1-22(2)24-14-16-31-27(18-24)11-12-28-19-26(15-17-32(28)31)25-7-5-8-29(20-25)34-21-30-13-10-23-6-3-4-9-33(23)35(30)36-34/h3-22H,1-2H3
InChIKeyXXCKAYYGHNLIRZ-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 510.82
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-[3-(2-methylphenanthren-9-yl)phenyl]benzo[g][1]benzothiole;2-[3-(3-methylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole;2-(3-phenanthren-2-ylphenyl)benzo[g][1]benzothiole;2-[3-(10-phenylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole;2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole;2-(3-triphenylen-2-ylphenyl)benzo[g][1]benzothiole
CID 158595233
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-naphthalen-2-yl-N-(4-naphthalen-2-ylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline;N-[4-(4-benzo[g][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-benzo[g][1]benzothiol-2-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 165042446
N-(4-benzo[g][1]benzothiol-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 164744905
1-naphthalen-2-yl-4-(4-naphthalen-2-ylnaphthalen-1-yl)naphthalene;2-naphthalen-2-yl-7-(7-naphthalen-2-ylnaphthalen-2-yl)naphthalene;1-(6-naphthalen-2-ylnaphthalen-2-yl)-4-(3-naphthalen-1-ylphenyl)naphthalene;2-naphthalen-2-yl-6-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalene;2-naphthalen-2-yl-7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]naphthalene;1-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(4-phenylphenyl)naphthalene;2-propan-2-yl-6-[4-[4-(6-propan-2-ylnaphthalen-2-yl)phenyl]phenyl]naphthalene
CID 161256989
8-propan-2-ylnaphtho[1,2-b][1]benzothiole
CID 158779749
2-naphthalen-2-yl-7-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59399010
3-propan-2-ylchrysene
CID 54288405
2-chrysen-2-yl-1-benzothiophene
CID 58362123
2-naphthalen-2-ylphenanthrene
CID 90738367
2-(3-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 122416272
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
2-propan-2-yl-6-(6-propan-2-ylnaphthalen-2-yl)naphthalene
CID 59610790

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole?
The IUPAC name of 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole (CID 88900017) is 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole.
What is the SMILES notation for 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole?
The canonical SMILES for 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole is CC(C)c1ccc2c(ccc3cc(-c4cccc(-c5cc6ccc7ccccc7c6s5)c4)ccc32)c1.
What is the InChIKey of 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole?
The InChIKey is XXCKAYYGHNLIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26S/c1-22(2)24-14-16-31-27(18-24)11-12-28-19-26(15-17-32(28)31)25-7-5-8-29(20-25)34-21-30-13-10-23-6-3-4-9-33(23)35(30)36-34/h3-22H,1-2H3.
What are the key properties of 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole?
2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole has a molecular weight of 478.66 g/mol, XLogP of 10.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-propan-2-ylphenanthren-2-yl)phenyl]benzo[g][1]benzothiole is sourced from PubChem (CID 88900017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).