2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene

C48H28S2 — CID 121287495

IUPAC2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)ccc1c(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc3ccccc3c12
InChIInChI=1S/C48H28S2/c1-3-11-36-29(9-1)17-20-40-41(28-32-10-2-4-12-37(32)48(36)40)35-24-33(30-18-21-46-42(26-30)38-13-5-7-15-44(38)49-46)23-34(25-35)31-19-22-47-43(27-31)39-14-6-8-16-45(39)50-47/h1-28H
InChIKeyBKEDCPYLDQPZNP-UHFFFAOYSA-N
MW668.89 g/mol
LogP14.88
Rot. Bonds3

About 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene

2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene (PubChem CID 121287495) has the molecular formula C48H28S2 and a molecular weight of 668.89 g/mol. Its IUPAC name is 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene.

Molecular Properties

Compound Name2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
PubChem CID121287495
Molecular FormulaC48H28S2
Molecular Weight668.89 g/mol
Exact Mass668.16
IUPAC Name2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
SMILESc1ccc2c(c1)ccc1c(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc3ccccc3c12
InChIInChI=1S/C48H28S2/c1-3-11-36-29(9-1)17-20-40-41(28-32-10-2-4-12-37(32)48(36)40)35-24-33(30-18-21-46-42(26-30)38-13-5-7-15-44(38)49-46)23-34(25-35)31-19-22-47-43(27-31)39-14-6-8-16-45(39)50-47/h1-28H
InChIKeyBKEDCPYLDQPZNP-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'}

Analyze 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene;9-(3-benzo[c]phenanthren-2-ylphenyl)carbazole;9-[3-[2-(3-carbazol-9-ylphenyl)benzo[c]phenanthren-7-yl]phenyl]carbazole;5-naphthalen-2-ylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 159382406
2-(7-dibenzothiophen-2-ylpyren-2-yl)dibenzothiophene
CID 139341252
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
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
2-[3-(6-phenylpyren-1-yl)phenyl]dibenzothiophene
CID 59758526
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392916
10-(3-phenanthren-2-yl-5-phenylphenyl)naphtho[2,3-b][1]benzothiole
CID 171747412
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
N-(4-benzo[c]phenanthren-6-ylphenyl)-N-(2-phenylphenyl)naphtho[7,6-b][1]benzothiol-7-amine
CID 167183913
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The IUPAC name of 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene (CID 121287495) is 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene.
What is the SMILES notation for 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The canonical SMILES for 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene is c1ccc2c(c1)ccc1c(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4ccc5sc6ccccc6c5c4)c3)cc3ccccc3c12.
What is the InChIKey of 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
The InChIKey is BKEDCPYLDQPZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28S2/c1-3-11-36-29(9-1)17-20-40-41(28-32-10-2-4-12-37(32)48(36)40)35-24-33(30-18-21-46-42(26-30)38-13-5-7-15-44(38)49-46)23-34(25-35)31-19-22-47-43(27-31)39-14-6-8-16-45(39)50-47/h1-28H.
What are the key properties of 2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene?
2-(3-benzo[c]phenanthren-6-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-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 121287495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).