2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

C36H23NS — CID 89369516

IUPAC2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1cccc2c1sc1c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5n4)cc3)cccc12
InChIInChI=1S/C36H23NS/c1-22-8-6-14-31-32-15-7-13-25(36(32)38-35(22)31)23-16-18-24(19-17-23)33-21-20-30-28-11-3-2-9-26(28)27-10-4-5-12-29(27)34(30)37-33/h2-21H,1H3
InChIKeyZRJHTYHMJSUDQW-UHFFFAOYSA-N
MW501.65 g/mol
LogP10.55
Rot. Bonds2

About 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (PubChem CID 89369516) has the molecular formula C36H23NS and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
PubChem CID89369516
Molecular FormulaC36H23NS
Molecular Weight501.65 g/mol
Exact Mass501.16
IUPAC Name2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1cccc2c1sc1c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5n4)cc3)cccc12
InChIInChI=1S/C36H23NS/c1-22-8-6-14-31-32-15-7-13-25(36(32)38-35(22)31)23-16-18-24(19-17-23)33-21-20-30-28-11-3-2-9-26(28)27-10-4-5-12-29(27)34(30)37-33/h2-21H,1H3
InChIKeyZRJHTYHMJSUDQW-UHFFFAOYSA-N
XLogP10.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 510.55
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The IUPAC name of 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (CID 89369516) is 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is Cc1cccc2c1sc1c(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5n4)cc3)cccc12.
What is the InChIKey of 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The InChIKey is ZRJHTYHMJSUDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NS/c1-22-8-6-14-31-32-15-7-13-25(36(32)38-35(22)31)23-16-18-24(19-17-23)33-21-20-30-28-11-3-2-9-26(28)27-10-4-5-12-29(27)34(30)37-33/h2-21H,1H3.
What are the key properties of 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine has a molecular weight of 501.65 g/mol, XLogP of 10.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is sourced from PubChem (CID 89369516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).