3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole

C36H26N2S — CID 126500694

IUPAC3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole
SMILESCC(C)c1nc2c3ccccc3c3ccccc3c2n1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C36H26N2S/c1-22(2)36-37-33-29-13-5-3-10-26(29)27-11-4-6-14-30(27)34(33)38(36)24-20-18-23(19-21-24)25-15-9-16-31-28-12-7-8-17-32(28)39-35(25)31/h3-22H,1-2H3
InChIKeyYRUMJUROVQLPKE-UHFFFAOYSA-N
MW518.69 g/mol
LogP10.49
Rot. Bonds3

About 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole

3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole (PubChem CID 126500694) has the molecular formula C36H26N2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole
PubChem CID126500694
Molecular FormulaC36H26N2S
Molecular Weight518.69 g/mol
Exact Mass518.18
IUPAC Name3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole
SMILESCC(C)c1nc2c3ccccc3c3ccccc3c2n1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C36H26N2S/c1-22(2)36-37-33-29-13-5-3-10-26(29)27-11-4-6-14-30(27)34(33)38(36)24-20-18-23(19-21-24)25-15-9-16-31-28-12-7-8-17-32(28)39-35(25)31/h3-22H,1-2H3
InChIKeyYRUMJUROVQLPKE-UHFFFAOYSA-N
XLogP10.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-dibenzothiophen-4-ylphenyl)-3-propan-2-ylphenanthro[9,10-b]pyrazine
CID 58410239
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
7-(4-dibenzothiophen-4-ylphenyl)-5-(4-phenanthren-9-ylphenyl)indolo[2,3-b]carbazole
CID 126579960
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 126500698
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
1-(4-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-g]indole
CID 123380075
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
N-(4-carbazol-9-ylphenyl)-4-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 177079934

Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole?
The IUPAC name of 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole (CID 126500694) is 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole?
The canonical SMILES for 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole is CC(C)c1nc2c3ccccc3c3ccccc3c2n1-c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole?
The InChIKey is YRUMJUROVQLPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2S/c1-22(2)36-37-33-29-13-5-3-10-26(29)27-11-4-6-14-30(27)34(33)38(36)24-20-18-23(19-21-24)25-15-9-16-31-28-12-7-8-17-32(28)39-35(25)31/h3-22H,1-2H3.
What are the key properties of 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole?
3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole has a molecular weight of 518.69 g/mol, XLogP of 10.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzothiophen-4-ylphenyl)-2-propan-2-ylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 126500694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).