2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline

C40H24N2S — CID 58340500

IUPAC2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C40H24N2S/c1-2-9-26(10-3-1)36-35(30-12-4-5-13-31(30)37-32-14-6-7-15-34(32)43-40(36)37)27-18-16-25(17-19-27)33-23-22-29-21-20-28-11-8-24-41-38(28)39(29)42-33/h1-24H
InChIKeyZWKLCRLEFWQEJW-UHFFFAOYSA-N
MW564.71 g/mol
LogP11.31
Rot. Bonds3

About 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline

2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline (PubChem CID 58340500) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
PubChem CID58340500
Molecular FormulaC40H24N2S
Molecular Weight564.71 g/mol
Exact Mass564.17
IUPAC Name2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c3ccccc3c3c2sc2ccccc23)cc1
InChIInChI=1S/C40H24N2S/c1-2-9-26(10-3-1)36-35(30-12-4-5-13-31(30)37-32-14-6-7-15-34(32)43-40(36)37)27-18-16-25(17-19-27)33-23-22-29-21-20-28-11-8-24-41-38(28)39(29)42-33/h1-24H
InChIKeyZWKLCRLEFWQEJW-UHFFFAOYSA-N
XLogP11.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,10-phenanthroline
CID 138739270
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 158537399
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778
2-[4-[4-(2,4,5-triphenylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508837
2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508849
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-phenyl-9-[10-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)anthracen-9-yl]-1,10-phenanthroline
CID 138739059

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline (CID 58340500) is 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2c(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)c3ccccc3c3c2sc2ccccc23)cc1.
What is the InChIKey of 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline?
The InChIKey is ZWKLCRLEFWQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-9-26(10-3-1)36-35(30-12-4-5-13-31(30)37-32-14-6-7-15-34(32)43-40(36)37)27-18-16-25(17-19-27)33-23-22-29-21-20-28-11-8-24-41-38(28)39(29)42-33/h1-24H.
What are the key properties of 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline?
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline has a molecular weight of 564.71 g/mol, XLogP of 11.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 58340500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).