2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole

C40H28S2 — CID 174255439

IUPAC2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole
SMILESC1=Cc2c(c(-c3c4c(cc5sc6ccccc6c35)SC(c3ccccc3)C4)c3ccccc3c2-c2ccccc2)CC1
InChIInChI=1S/C40H28S2/c1-3-13-25(14-4-1)34-23-32-35(42-34)24-36-39(31-21-11-12-22-33(31)41-36)40(32)38-29-19-9-7-17-27(29)37(26-15-5-2-6-16-26)28-18-8-10-20-30(28)38/h1-9,11-19,21-22,24,34H,10,20,23H2
InChIKeyIQISTAXNAKIYRA-UHFFFAOYSA-N
MW572.80 g/mol
LogP11.89
Rot. Bonds3

About 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole

2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole (PubChem CID 174255439) has the molecular formula C40H28S2 and a molecular weight of 572.80 g/mol. Its IUPAC name is 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole.

Molecular Properties

Compound Name2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole
PubChem CID174255439
Molecular FormulaC40H28S2
Molecular Weight572.80 g/mol
Exact Mass572.16
IUPAC Name2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole
SMILESC1=Cc2c(c(-c3c4c(cc5sc6ccccc6c35)SC(c3ccccc3)C4)c3ccccc3c2-c2ccccc2)CC1
InChIInChI=1S/C40H28S2/c1-3-13-25(14-4-1)34-23-32-35(42-34)24-36-39(31-21-11-12-22-33(31)41-36)40(32)38-29-19-9-7-17-27(29)37(26-15-5-2-6-16-26)28-18-8-10-20-30(28)38/h1-9,11-19,21-22,24,34H,10,20,23H2
InChIKeyIQISTAXNAKIYRA-UHFFFAOYSA-N
XLogP11.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 146269874
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
dimethyl-methylidene-[4-[10-(4-phenylphenyl)-3,4-dihydroanthracen-9-yl]phenyl]-λ5-phosphane
CID 166895339
3-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909
21-[10-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),11,15,17,19,21-decaene
CID 167515742
2,4-diphenyl-6-[10-[6-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-3,4-dihydroanthracen-9-yl]-1,3,5-triazine
CID 166690149
4-(10-phenylanthracen-9-yl)-[1]benzothiolo[3,2-f][1]benzothiole
CID 176743888
9-phenyl-10-(4-phenyl-7,8-dihydronaphthalen-1-yl)anthracene
CID 145174557
9-phenyl-10-(4-phenyl-5,6-dihydronaphthalen-1-yl)anthracene
CID 164717350

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole?
The IUPAC name of 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole (CID 174255439) is 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole.
What is the SMILES notation for 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole?
The canonical SMILES for 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole is C1=Cc2c(c(-c3c4c(cc5sc6ccccc6c35)SC(c3ccccc3)C4)c3ccccc3c2-c2ccccc2)CC1.
What is the InChIKey of 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole?
The InChIKey is IQISTAXNAKIYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28S2/c1-3-13-25(14-4-1)34-23-32-35(42-34)24-36-39(31-21-11-12-22-33(31)41-36)40(32)38-29-19-9-7-17-27(29)37(26-15-5-2-6-16-26)28-18-8-10-20-30(28)38/h1-9,11-19,21-22,24,34H,10,20,23H2.
What are the key properties of 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole?
2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole has a molecular weight of 572.80 g/mol, XLogP of 11.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(10-phenyl-1,2-dihydroanthracen-9-yl)-2,3-dihydro-[1]benzothiolo[3,2-f][1]benzothiole is sourced from PubChem (CID 174255439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).