2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine

C47H29NS — CID 89369500

IUPAC2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
SMILESc1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)cccc34)cc2)cc1
InChIInChI=1S/C47H29NS/c1-2-11-30(12-3-1)31-23-25-32(26-24-31)35-19-9-21-42-43-22-10-20-36(47(43)49-46(35)42)33-13-8-14-34(29-33)44-28-27-41-39-17-5-4-15-37(39)38-16-6-7-18-40(38)45(41)48-44/h1-29H
InChIKeyCDFZTEQQNABAAE-UHFFFAOYSA-N
MW639.82 g/mol
LogP13.58
Rot. Bonds4

About 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine

2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine (PubChem CID 89369500) has the molecular formula C47H29NS and a molecular weight of 639.82 g/mol. Its IUPAC name is 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine.

Molecular Properties

Compound Name2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
PubChem CID89369500
Molecular FormulaC47H29NS
Molecular Weight639.82 g/mol
Exact Mass639.20
IUPAC Name2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine
SMILESc1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)cccc34)cc2)cc1
InChIInChI=1S/C47H29NS/c1-2-11-30(12-3-1)31-23-25-32(26-24-31)35-19-9-21-42-43-22-10-20-36(47(43)49-46(35)42)33-13-8-14-34(29-33)44-28-27-41-39-17-5-4-15-37(39)38-16-6-7-18-40(38)45(41)48-44/h1-29H
InChIKeyCDFZTEQQNABAAE-UHFFFAOYSA-N
XLogP13.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 513.58
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

2-[3-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369498
2-[2-(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369521
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516
3-[3,5-bis(6-phenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89475659
3-[3-[4-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[3-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;3-[4-[3-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 158191248
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
3-[3-[3-[3-(6-naphthalen-1-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063173
3-[3-[3-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]-6-triphenylen-2-yldibenzothiophene
CID 134507763
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine?
The IUPAC name of 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine (CID 89369500) is 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine.
What is the SMILES notation for 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine?
The canonical SMILES for 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine is c1ccc(-c2ccc(-c3cccc4c3sc3c(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7n6)c5)cccc34)cc2)cc1.
What is the InChIKey of 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine?
The InChIKey is CDFZTEQQNABAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29NS/c1-2-11-30(12-3-1)31-23-25-32(26-24-31)35-19-9-21-42-43-22-10-20-36(47(43)49-46(35)42)33-13-8-14-34(29-33)44-28-27-41-39-17-5-4-15-37(39)38-16-6-7-18-40(38)45(41)48-44/h1-29H.
What are the key properties of 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine?
2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine has a molecular weight of 639.82 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenanthro[9,10-b]pyridine is sourced from PubChem (CID 89369500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).