6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole

C64H42S — CID 139312538

IUPAC6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6)cc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C64H42S/c1-5-18-43(19-6-1)52-36-53(44-20-7-2-8-21-44)39-56(38-52)47-27-15-29-49(34-47)59-32-17-33-60-62-58-31-14-13-26-51(58)42-61(64(62)65-63(59)60)50-30-16-28-48(35-50)57-40-54(45-22-9-3-10-23-45)37-55(41-57)46-24-11-4-12-25-46/h1-42H
InChIKeyDWNSWCUQGDUFNA-UHFFFAOYSA-N
MW843.11 g/mol
LogP18.54
Rot. Bonds8

About 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole

6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole (PubChem CID 139312538) has the molecular formula C64H42S and a molecular weight of 843.11 g/mol. Its IUPAC name is 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

Compound Name6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
PubChem CID139312538
Molecular FormulaC64H42S
Molecular Weight843.11 g/mol
Exact Mass842.30
IUPAC Name6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6)cc6ccccc6c45)c3)c2)cc1
InChIInChI=1S/C64H42S/c1-5-18-43(19-6-1)52-36-53(44-20-7-2-8-21-44)39-56(38-52)47-27-15-29-49(34-47)59-32-17-33-60-62-58-31-14-13-26-51(58)42-61(64(62)65-63(59)60)50-30-16-28-48(35-50)57-40-54(45-22-9-3-10-23-45)37-55(41-57)46-24-11-4-12-25-46/h1-42H
InChIKeyDWNSWCUQGDUFNA-UHFFFAOYSA-N
XLogP18.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.11
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-diphenyl-6-[3-[3-[6-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-yl]phenyl]phenyl]-1,3,5-triazine
CID 134430186
2,4-diphenyl-6-[3-phenyl-5-[6-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650920
6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 152839669
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
8-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426590
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
2,4-diphenyl-6-[3-phenyl-5-(12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyrimidine
CID 171585641
4-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,6-diphenyldibenzothiophene
CID 58261967
2-[3-(2,6-diphenyldibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 156574562
2-[3-(6,8-diphenyldibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164838378

Frequently Asked Questions

What is the IUPAC name of 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The IUPAC name of 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole (CID 139312538) is 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole.
What is the SMILES notation for 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The canonical SMILES for 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cccc5c4sc4c(-c6cccc(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c6)cc6ccccc6c45)c3)c2)cc1.
What is the InChIKey of 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole?
The InChIKey is DWNSWCUQGDUFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42S/c1-5-18-43(19-6-1)52-36-53(44-20-7-2-8-21-44)39-56(38-52)47-27-15-29-49(34-47)59-32-17-33-60-62-58-31-14-13-26-51(58)42-61(64(62)65-63(59)60)50-30-16-28-48(35-50)57-40-54(45-22-9-3-10-23-45)37-55(41-57)46-24-11-4-12-25-46/h1-42H.
What are the key properties of 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole?
6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole has a molecular weight of 843.11 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis[3-(3,5-diphenylphenyl)phenyl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 139312538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).