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

C44H27NS — CID 166872665

IUPAC9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-n2c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c3c4ccccc4sc32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-26-25-29(27-38(39)43-37-22-10-11-24-40(37)46-44(43)45)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H
InChIKeyHHTKGOYEWHPXJU-UHFFFAOYSA-N
MW601.77 g/mol
LogP12.79
Rot. Bonds3

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

9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole (PubChem CID 166872665) has the molecular formula C44H27NS and a molecular weight of 601.77 g/mol. Its IUPAC name is 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole.

Molecular Properties

Compound Name9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
PubChem CID166872665
Molecular FormulaC44H27NS
Molecular Weight601.77 g/mol
Exact Mass601.19
IUPAC Name9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole
SMILESc1ccc(-n2c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c3c4ccccc4sc32)cc1
InChIInChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-26-25-29(27-38(39)43-37-22-10-11-24-40(37)46-44(43)45)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H
InChIKeyHHTKGOYEWHPXJU-UHFFFAOYSA-N
XLogP12.79
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 512.79
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-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
CID 166872695
6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
CID 166871512
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
3-dibenzothiophen-4-yl-6-naphthalen-1-yl-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 87156604
6-(10-naphthalen-1-ylanthracen-9-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122427237
16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
3-[9,10-dinaphthalen-1-yl-6-(9-phenylcarbazol-3-yl)anthracen-2-yl]-9-phenylcarbazole;2-naphthalen-1-yl-6,9,10-triphenylanthracene;2,9,10-trinaphthalen-1-yl-6-phenylanthracene
CID 160576501
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
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
18-(10-naphthalen-1-ylanthracen-9-yl)-9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634476
9-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole;9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]carbazole;9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]carbazole;9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]carbazole;9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-phenylcarbazole;3-naphthalen-1-yl-9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]carbazole;2-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzothiophene;9-[3-(10-phenylanthracen-9-yl)phenyl]carbazole;9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 159816780
10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
CID 166871505

Frequently Asked Questions

What is the IUPAC name of 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole?
The IUPAC name of 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole (CID 166872665) is 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole.
What is the SMILES notation for 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole?
The canonical SMILES for 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole is c1ccc(-n2c3ccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)cc3c3c4ccccc4sc32)cc1.
What is the InChIKey of 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole?
The InChIKey is HHTKGOYEWHPXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS/c1-2-15-30(16-3-1)45-39-26-25-29(27-38(39)43-37-22-10-11-24-40(37)46-44(43)45)41-33-18-6-8-20-35(33)42(36-21-9-7-19-34(36)41)32-23-12-14-28-13-4-5-17-31(28)32/h1-27H.
What are the key properties of 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole?
9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole has a molecular weight of 601.77 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-naphthalen-1-ylanthracen-9-yl)-6-phenyl-[1]benzothiolo[2,3-b]indole is sourced from PubChem (CID 166872665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).