5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

C35H21NS — CID 129134327

IUPAC5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)ccc12
InChIInChI=1S/C35H21NS/c1-2-8-27-23(7-1)15-18-26-21-25(19-20-28(26)27)22-13-16-24(17-14-22)34-30-10-4-3-9-29(30)33-31-11-5-6-12-32(31)37-35(33)36-34/h1-21H
InChIKeyNCNYSOCMDWURRA-UHFFFAOYSA-N
MW487.63 g/mol
LogP10.24
Rot. Bonds2

About 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline

5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (PubChem CID 129134327) has the molecular formula C35H21NS and a molecular weight of 487.63 g/mol. Its IUPAC name is 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
PubChem CID129134327
Molecular FormulaC35H21NS
Molecular Weight487.63 g/mol
Exact Mass487.14
IUPAC Name5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
SMILESc1ccc2c(c1)ccc1cc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)ccc12
InChIInChI=1S/C35H21NS/c1-2-8-27-23(7-1)15-18-26-21-25(19-20-28(26)27)22-13-16-24(17-14-22)34-30-10-4-3-9-29(30)33-31-11-5-6-12-32(31)37-35(33)36-34/h1-21H
InChIKeyNCNYSOCMDWURRA-UHFFFAOYSA-N
XLogP10.24
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 510.24
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

5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018400
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 129134302
4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159312477
2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 158632186
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
5-[3-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018795
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The IUPAC name of 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline (CID 129134327) is 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline.
What is the SMILES notation for 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The canonical SMILES for 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is c1ccc2c(c1)ccc1cc(-c3ccc(-c4nc5sc6ccccc6c5c5ccccc45)cc3)ccc12.
What is the InChIKey of 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
The InChIKey is NCNYSOCMDWURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NS/c1-2-8-27-23(7-1)15-18-26-21-25(19-20-28(26)27)22-13-16-24(17-14-22)34-30-10-4-3-9-29(30)33-31-11-5-6-12-32(31)37-35(33)36-34/h1-21H.
What are the key properties of 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline?
5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline has a molecular weight of 487.63 g/mol, XLogP of 10.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline is sourced from PubChem (CID 129134327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).