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

C40H24S — CID 177071628

IUPAC8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
SMILES[2H]c1c([2H])c(-c2ccc3sc4c5ccccc5ccc4c3c2)c([2H])c([2H])c1-c1ccc2c(ccc3cc4ccccc4cc32)c1
InChIInChI=1S/C40H24S/c1-2-7-29-23-37-33(21-28(29)6-1)14-13-32-22-30(16-18-34(32)37)25-9-11-26(12-10-25)31-17-20-39-38(24-31)36-19-15-27-5-3-4-8-35(27)40(36)41-39/h1-24H/i9D,10D,11D,12D
InChIKeyMCBNZXPNKQIHJY-IRYCTXJYSA-N
MW540.72 g/mol
LogP12.00
Rot. Bonds2

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

8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole (PubChem CID 177071628) has the molecular formula C40H24S and a molecular weight of 540.72 g/mol. Its IUPAC name is 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole.

Molecular Properties

Compound Name8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
PubChem CID177071628
Molecular FormulaC40H24S
Molecular Weight540.72 g/mol
Exact Mass540.18
IUPAC Name8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
SMILES[2H]c1c([2H])c(-c2ccc3sc4c5ccccc5ccc4c3c2)c([2H])c([2H])c1-c1ccc2c(ccc3cc4ccccc4cc32)c1
InChIInChI=1S/C40H24S/c1-2-7-29-23-37-33(21-28(29)6-1)14-13-32-22-30(16-18-34(32)37)25-9-11-26(12-10-25)31-17-20-39-38(24-31)36-19-15-27-5-3-4-8-35(27)40(36)41-39/h1-24H/i9D,10D,11D,12D
InChIKeyMCBNZXPNKQIHJY-IRYCTXJYSA-N
XLogP12.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 512.00
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

8-(4-benzo[a]anthracen-10-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole
CID 177072017
8-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122427185
8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503423
2-[7-(10-naphtho[1,2-b][1]benzothiol-8-ylanthracen-9-yl)naphthalen-2-yl]-8-(10-phenanthren-9-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 134420416
8-[4-(10-phenylanthracen-9-yl)naphthalen-2-yl]naphtho[1,2-b][1]benzothiole
CID 122425759
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;3-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole;8-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;9-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzothiole;2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole;8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159959576
8-(3-chlorophenyl)naphtho[1,2-b][1]benzothiole
CID 166918289
8-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 122415670
2-(4-benzo[a]anthracen-11-yl-2,3,5,6-tetradeuteriophenyl)chrysene
CID 177072053
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
19-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12,15-dithiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190907
9-(10-phenanthren-3-ylanthracen-9-yl)naphtho[1,2-b][1]benzothiole
CID 118503725

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole?
The IUPAC name of 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole (CID 177071628) is 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole.
What is the SMILES notation for 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole?
The canonical SMILES for 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole is [2H]c1c([2H])c(-c2ccc3sc4c5ccccc5ccc4c3c2)c([2H])c([2H])c1-c1ccc2c(ccc3cc4ccccc4cc32)c1.
What is the InChIKey of 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole?
The InChIKey is MCBNZXPNKQIHJY-IRYCTXJYSA-N. The full InChI is InChI=1S/C40H24S/c1-2-7-29-23-37-33(21-28(29)6-1)14-13-32-22-30(16-18-34(32)37)25-9-11-26(12-10-25)31-17-20-39-38(24-31)36-19-15-27-5-3-4-8-35(27)40(36)41-39/h1-24H/i9D,10D,11D,12D.
What are the key properties of 8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole?
8-(4-benzo[a]anthracen-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole has a molecular weight of 540.72 g/mol, XLogP of 12.00, 2 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-3-yl-2,3,5,6-tetradeuteriophenyl)naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 177071628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).