10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole

C47H30N4S — CID 90296146

IUPAC10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4sc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c43)c2)cc1
InChIInChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-41-27-14-13-24-38(41)44-42(51)39-25-15-26-40(43(39)52-44)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H
InChIKeyLWHGZDPQTWXHHY-UHFFFAOYSA-N
MW682.85 g/mol
LogP12.52
Rot. Bonds6

About 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole

10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole (PubChem CID 90296146) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
PubChem CID90296146
Molecular FormulaC47H30N4S
Molecular Weight682.85 g/mol
Exact Mass682.22
IUPAC Name10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4sc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c43)c2)cc1
InChIInChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-41-27-14-13-24-38(41)44-42(51)39-25-15-26-40(43(39)52-44)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H
InChIKeyLWHGZDPQTWXHHY-UHFFFAOYSA-N
XLogP12.52
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296138
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165508
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,12-diphenyl-[1]benzothiolo[2,3-a]carbazole
CID 163588004
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 147668438
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296120
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-phenyl-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene;12-phenyl-18-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 163956308
12-phenyl-18-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701605
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701777
10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153459461
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-4-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946497
12-(3-phenylphenyl)-18-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701651

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole (CID 90296146) is 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4sc5c(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c43)c2)cc1.
What is the InChIKey of 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
The InChIKey is LWHGZDPQTWXHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-5-16-31(17-6-1)35-28-36(32-18-7-2-8-19-32)30-37(29-35)51-41-27-14-13-24-38(41)44-42(51)39-25-15-26-40(43(39)52-44)47-49-45(33-20-9-3-10-21-33)48-46(50-47)34-22-11-4-12-23-34/h1-30H.
What are the key properties of 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole?
10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole has a molecular weight of 682.85 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).