10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C38H28N2S — CID 88858588

IUPAC10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1ccc2sc3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)c4)cc3c2c1
InChIInChI=1S/C38H28N2S/c1-38(2,3)27-13-16-35-33(22-27)32-21-26(12-15-34(32)41-35)24-8-6-7-23(19-24)25-11-14-30-31(20-25)28-9-4-5-10-29(28)36-37(30)40-18-17-39-36/h4-22H,1-3H3
InChIKeyCVVHMXKEMOZPIO-UHFFFAOYSA-N
MW544.72 g/mol
LogP10.94
Rot. Bonds2

About 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 88858588) has the molecular formula C38H28N2S and a molecular weight of 544.72 g/mol. Its IUPAC name is 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID88858588
Molecular FormulaC38H28N2S
Molecular Weight544.72 g/mol
Exact Mass544.20
IUPAC Name10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESCC(C)(C)c1ccc2sc3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)c4)cc3c2c1
InChIInChI=1S/C38H28N2S/c1-38(2,3)27-13-16-35-33(22-27)32-21-26(12-15-34(32)41-35)24-8-6-7-23(19-24)25-11-14-30-31(20-25)28-9-4-5-10-29(28)36-37(30)40-18-17-39-36/h4-22H,1-3H3
InChIKeyCVVHMXKEMOZPIO-UHFFFAOYSA-N
XLogP10.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine 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

10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160852164
7,10-bis[3-(3-dibenzothiophen-3-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745295
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine
CID 88858582
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
10-[4-(6-tert-butyl-9-phenylcarbazol-3-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858541
10-[4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063275
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417069
10-[3-(4,6-dimethyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858593

Frequently Asked Questions

What is the IUPAC name of 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 88858588) is 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is CC(C)(C)c1ccc2sc3ccc(-c4cccc(-c5ccc6c(c5)c5ccccc5c5nccnc65)c4)cc3c2c1.
What is the InChIKey of 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is CVVHMXKEMOZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S/c1-38(2,3)27-13-16-35-33(22-27)32-21-26(12-15-34(32)41-35)24-8-6-7-23(19-24)25-11-14-30-31(20-25)28-9-4-5-10-29(28)36-37(30)40-18-17-39-36/h4-22H,1-3H3.
What are the key properties of 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 544.72 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(8-tert-butyldibenzothiophen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 88858588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).