8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole

C46H28S — CID 177072116

IUPAC8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole
SMILES[2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1cc(-c2ccccc2)c2sc3c4ccccc4ccc3c2c1
InChIInChI=1S/C46H28S/c1-2-10-30(11-3-1)41-27-35(28-43-40-25-23-32-13-5-9-17-38(32)45(40)47-46(41)43)29-18-20-33(21-19-29)44-37-16-8-6-14-34(37)26-42-36-15-7-4-12-31(36)22-24-39(42)44/h1-28H/i18D,19D,20D,21D
InChIKeyFQZTZLZJXJPAHA-UQKYHCRGSA-N
MW616.82 g/mol
LogP13.67
Rot. Bonds3

About 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole

8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole (PubChem CID 177072116) has the molecular formula C46H28S and a molecular weight of 616.82 g/mol. Its IUPAC name is 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole
PubChem CID177072116
Molecular FormulaC46H28S
Molecular Weight616.82 g/mol
Exact Mass616.22
IUPAC Name8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole
SMILES[2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1cc(-c2ccccc2)c2sc3c4ccccc4ccc3c2c1
InChIInChI=1S/C46H28S/c1-2-10-30(11-3-1)41-27-35(28-43-40-25-23-32-13-5-9-17-38(32)45(40)47-46(41)43)29-18-20-33(21-19-29)44-37-16-8-6-14-34(37)26-42-36-15-7-4-12-31(36)22-24-39(42)44/h1-28H/i18D,19D,20D,21D
InChIKeyFQZTZLZJXJPAHA-UQKYHCRGSA-N
XLogP13.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.82
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122425736
10-[3-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 130189041
10-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122426637
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 177071490
7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]benzo[a]anthracene
CID 162703110
4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene
CID 58261967
5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 130188999
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
1,3-diphenylphenanthrene
CID 13011098
8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177071628

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole (CID 177072116) is 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole is [2H]c1c([2H])c(-c2c3ccccc3cc3c2ccc2ccccc23)c([2H])c([2H])c1-c1cc(-c2ccccc2)c2sc3c4ccccc4ccc3c2c1.
What is the InChIKey of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole?
The InChIKey is FQZTZLZJXJPAHA-UQKYHCRGSA-N. The full InChI is InChI=1S/C46H28S/c1-2-10-30(11-3-1)41-27-35(28-43-40-25-23-32-13-5-9-17-38(32)45(40)47-46(41)43)29-18-20-33(21-19-29)44-37-16-8-6-14-34(37)26-42-36-15-7-4-12-31(36)22-24-39(42)44/h1-28H/i18D,19D,20D,21D.
What are the key properties of 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole?
8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole has a molecular weight of 616.82 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzo[a]anthracen-7-yl-2,3,5,6-tetradeuteriophenyl)-10-phenylnaphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 177072116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).