1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole

C40H34S2 — CID 167088727

IUPAC1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole
SMILESCC(C)(C)c1c(-c2ccc3cc4c(cc3c2)sc2cccc(C(C)(C)C)c24)ccc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C40H34S2/c1-39(2,3)31-12-9-13-32-36(31)30-21-24-14-15-25(20-26(24)22-34(30)41-32)28-17-18-29-35-27-11-8-7-10-23(27)16-19-33(35)42-38(29)37(28)40(4,5)6/h7-22H,1-6H3
InChIKeyJPYIMRGPAYCMPJ-UHFFFAOYSA-N
MW578.85 g/mol
LogP12.99
Rot. Bonds1

About 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole

1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole (PubChem CID 167088727) has the molecular formula C40H34S2 and a molecular weight of 578.85 g/mol. Its IUPAC name is 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole.

Molecular Properties

Compound Name1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole
PubChem CID167088727
Molecular FormulaC40H34S2
Molecular Weight578.85 g/mol
Exact Mass578.21
IUPAC Name1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole
SMILESCC(C)(C)c1c(-c2ccc3cc4c(cc3c2)sc2cccc(C(C)(C)C)c24)ccc2c1sc1ccc3ccccc3c12
InChIInChI=1S/C40H34S2/c1-39(2,3)31-12-9-13-32-36(31)30-21-24-14-15-25(20-26(24)22-34(30)41-32)28-17-18-29-35-27-11-8-7-10-23(27)16-19-33(35)42-38(29)37(28)40(4,5)6/h7-22H,1-6H3
InChIKeyJPYIMRGPAYCMPJ-UHFFFAOYSA-N
XLogP12.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-2-(6-tert-butyldibenzothiophen-3-yl)dibenzothiophene
CID 138708079
19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 130186408
3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene;9-(4-methylnaphthalen-1-yl)-10-naphthalen-1-ylanthracene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;6-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;20-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9,16-dithiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 163796750
1-tert-butylnaphtho[2,3-b][1]benzofuran;8-tert-butylnaphtho[2,1-b][1]benzofuran;9-tert-butylnaphtho[2,1-b][1]benzofuran;1-tert-butylnaphtho[2,3-b][1]benzothiole;2-tert-butylnaphtho[2,3-b][1]benzothiole;3-tert-butylnaphtho[2,3-b][1]benzothiole;4-tert-butylnaphtho[2,3-b][1]benzothiole;8-tert-butylnaphtho[2,1-b][1]benzothiole;9-tert-butylnaphtho[2,1-b][1]benzothiole
CID 159824565
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
1-tert-butyl-6-(3-phenylphenyl)dibenzothiophene
CID 164821799
2,8-bis(3-dibenzothiophen-4-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 155277061
6-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene;9-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-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),16,18,20,23-undecaene;16-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-3,14-dithiahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene;16-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;21-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 159435867
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
18-anthracen-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;6-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1(24),2,4(9),5,7,11,13,15(23),16,18,20-undecaene;6-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene;20-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,16-dithiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene;2-phenylnaphthalene
CID 158974587
18-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186419
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(25-thiahexacyclo[12.11.0.02,11.03,8.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-13-yl)phenyl]-1,3,5-triazine
CID 166845222

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole?
The IUPAC name of 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole (CID 167088727) is 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole.
What is the SMILES notation for 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole?
The canonical SMILES for 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole is CC(C)(C)c1c(-c2ccc3cc4c(cc3c2)sc2cccc(C(C)(C)C)c24)ccc2c1sc1ccc3ccccc3c12.
What is the InChIKey of 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole?
The InChIKey is JPYIMRGPAYCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34S2/c1-39(2,3)31-12-9-13-32-36(31)30-21-24-14-15-25(20-26(24)22-34(30)41-32)28-17-18-29-35-27-11-8-7-10-23(27)16-19-33(35)42-38(29)37(28)40(4,5)6/h7-22H,1-6H3.
What are the key properties of 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole?
1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole has a molecular weight of 578.85 g/mol, XLogP of 12.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-(8-tert-butylnaphtho[2,1-b][1]benzothiol-9-yl)naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 167088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).