8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole

C45H30N4S — CID 174286798

IUPAC8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole
SMILESC1=C2Sc3ccccc3C2Cc2c1c1cc(-c3ccccc3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C45H30N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-25-24-34(30-14-6-2-7-15-30)26-36(39)37-28-42-38(27-40(37)49)35-18-10-11-19-41(35)50-42/h1-26,28,38H,27H2
InChIKeyNQPYLLBKGQZSLE-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.27
Rot. Bonds5

About 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole

8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole (PubChem CID 174286798) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole
PubChem CID174286798
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole
SMILESC1=C2Sc3ccccc3C2Cc2c1c1cc(-c3ccccc3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C45H30N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-25-24-34(30-14-6-2-7-15-30)26-36(39)37-28-42-38(27-40(37)49)35-18-10-11-19-41(35)50-42/h1-26,28,38H,27H2
InChIKeyNQPYLLBKGQZSLE-UHFFFAOYSA-N
XLogP11.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenylcarbazol-3-yl]-6,9-diphenylcarbazole
CID 88866650
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylcarbazole
CID 126580254
9-(4,6-diphenylpyrimidin-2-yl)-2-methyl-6-phenyl-1,2-dihydrocarbazole
CID 145390737
3-[4-(1-adamantyl)phenyl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171574335
9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenyl-1,2-dihydrocarbazole
CID 167149683
9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491413
tris(3-phenylphenyl)-[3-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]silane
CID 168836420
3,8,11-triphenyl-12-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 164799955
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3,6-bis(3-phenylcarbazol-9-yl)carbazole
CID 58556490
9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenylcarbazole
CID 154978544
3-[4-[4-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 165151703
3-(9H-fluoren-9-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 176723054

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole (CID 174286798) is 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole is C1=C2Sc3ccccc3C2Cc2c1c1cc(-c3ccccc3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is NQPYLLBKGQZSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-4-12-29(13-5-1)31-20-22-33(23-21-31)44-46-43(32-16-8-3-9-17-32)47-45(48-44)49-39-25-24-34(30-14-6-2-7-15-30)26-36(39)37-28-42-38(27-40(37)49)35-18-10-11-19-41(35)50-42/h1-26,28,38H,27H2.
What are the key properties of 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole?
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 658.83 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12,12a-dihydro-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 174286798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).