6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole

C40H25NS — CID 166872695

IUPAC6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5c(c4c3)c3ccccc3n5-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-3-13-26(14-4-1)37-29-17-7-9-19-31(29)38(32-20-10-8-18-30(32)37)27-23-24-36-34(25-27)39-33-21-11-12-22-35(33)41(40(39)42-36)28-15-5-2-6-16-28/h1-25H
InChIKeyYHDXYWYUFLIEEY-UHFFFAOYSA-N
MW551.71 g/mol
LogP11.64
Rot. Bonds3

About 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole

6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole (PubChem CID 166872695) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
PubChem CID166872695
Molecular FormulaC40H25NS
Molecular Weight551.71 g/mol
Exact Mass551.17
IUPAC Name6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4sc5c(c4c3)c3ccccc3n5-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C40H25NS/c1-3-13-26(14-4-1)37-29-17-7-9-19-31(29)38(32-20-10-8-18-30(32)37)27-23-24-36-34(25-27)39-33-21-11-12-22-35(33)41(40(39)42-36)28-15-5-2-6-16-28/h1-25H
InChIKeyYHDXYWYUFLIEEY-UHFFFAOYSA-N
XLogP11.64
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
CID 166871512
9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 166872665
3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
9-phenyl-3-[10-[10-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)anthracen-9-yl]anthracen-9-yl]carbazole
CID 154595823
8-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 165168817
9-phenyl-3-[4-[10-[4-(9-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-phenyl-3-[4-[4-[10-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 158416546
3-(9-phenylcarbazol-3-yl)-9-(1-phenyldibenzothiophen-2-yl)carbazole
CID 174371073
17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene
CID 171742511
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530394
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
9-phenyl-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729215
3,4-di(dibenzothiophen-2-yl)-9-(4-phenylphenyl)carbazole
CID 139496588

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole (CID 166872695) is 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole is c1ccc(-c2c3ccccc3c(-c3ccc4sc5c(c4c3)c3ccccc3n5-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole?
The InChIKey is YHDXYWYUFLIEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-3-13-26(14-4-1)37-29-17-7-9-19-31(29)38(32-20-10-8-18-30(32)37)27-23-24-36-34(25-27)39-33-21-11-12-22-35(33)41(40(39)42-36)28-15-5-2-6-16-28/h1-25H.
What are the key properties of 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole?
6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole has a molecular weight of 551.71 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 166872695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).