2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

C38H27NS — CID 89369504

IUPAC2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1cc(C)c2sc3c(-c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5n4)cc(C)cc3c2c1
InChIInChI=1S/C38H27NS/c1-22-18-24(3)37-33(19-22)34-21-23(2)20-32(38(34)40-37)28-13-6-8-14-29(28)35-17-16-31-27-12-5-4-10-25(27)26-11-7-9-15-30(26)36(31)39-35/h4-21H,1-3H3
InChIKeySWBMWWYHLWYEOS-UHFFFAOYSA-N
MW529.71 g/mol
LogP11.17
Rot. Bonds2

About 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine

2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (PubChem CID 89369504) has the molecular formula C38H27NS and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
PubChem CID89369504
Molecular FormulaC38H27NS
Molecular Weight529.71 g/mol
Exact Mass529.19
IUPAC Name2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
SMILESCc1cc(C)c2sc3c(-c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5n4)cc(C)cc3c2c1
InChIInChI=1S/C38H27NS/c1-22-18-24(3)37-33(19-22)34-21-23(2)20-32(38(34)40-37)28-13-6-8-14-29(28)35-17-16-31-27-12-5-4-10-25(27)26-11-7-9-15-30(26)36(31)39-35/h4-21H,1-3H3
InChIKeySWBMWWYHLWYEOS-UHFFFAOYSA-N
XLogP11.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 511.17
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-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The IUPAC name of 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine (CID 89369504) is 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is Cc1cc(C)c2sc3c(-c4ccccc4-c4ccc5c6ccccc6c6ccccc6c5n4)cc(C)cc3c2c1.
What is the InChIKey of 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
The InChIKey is SWBMWWYHLWYEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NS/c1-22-18-24(3)37-33(19-22)34-21-23(2)20-32(38(34)40-37)28-13-6-8-14-29(28)35-17-16-31-27-12-5-4-10-25(27)26-11-7-9-15-30(26)36(31)39-35/h4-21H,1-3H3.
What are the key properties of 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine?
2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine has a molecular weight of 529.71 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6,8-trimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine is sourced from PubChem (CID 89369504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).