2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene

C48H28S2 — CID 121287508

IUPAC2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)ccc1ccc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c12
InChIInChI=1S/C48H28S2/c1-2-8-38-29(7-1)13-16-31-17-14-30-15-18-32(26-41(30)48(31)38)35-23-36(33-19-21-46-42(27-33)39-9-3-5-11-44(39)49-46)25-37(24-35)34-20-22-47-43(28-34)40-10-4-6-12-45(40)50-47/h1-28H
InChIKeyZRSNKQZHWXAQAC-UHFFFAOYSA-N
MW668.89 g/mol
LogP14.88
Rot. Bonds3

About 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene

2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene (PubChem CID 121287508) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
PubChem CID121287508
Molecular FormulaC48H28S2
Molecular Weight668.89 g/mol
Exact Mass668.16
IUPAC Name2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)ccc1ccc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c12
InChIInChI=1S/C48H28S2/c1-2-8-38-29(7-1)13-16-31-17-14-30-15-18-32(26-41(30)48(31)38)35-23-36(33-19-21-46-42(27-33)39-9-3-5-11-44(39)49-46)25-37(24-35)34-20-22-47-43(28-34)40-10-4-6-12-45(40)50-47/h1-28H
InChIKeyZRSNKQZHWXAQAC-UHFFFAOYSA-N
XLogP14.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287495
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 167182893
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
9-dibenzothiophen-2-yl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535677
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene (CID 121287508) is 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene is c1ccc2c(c1)ccc1ccc3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c12.
What is the InChIKey of 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The InChIKey is ZRSNKQZHWXAQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-2-8-38-29(7-1)13-16-31-17-14-30-15-18-32(26-41(30)48(31)38)35-23-36(33-19-21-46-42(27-33)39-9-3-5-11-44(39)49-46)25-37(24-35)34-20-22-47-43(28-34)40-10-4-6-12-45(40)50-47/h1-28H.
What are the key properties of 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene has a molecular weight of 668.89 g/mol, XLogP of 14.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 121287508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).