12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

C58H37N5OS — CID 163677902

IUPAC12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESCC1C=Cc2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)nc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)n5)c43)c2C1
InChIInChI=1S/C58H37N5OS/c1-34-19-32-51-47(33-34)46-31-29-44-41-14-6-9-17-49(41)63(53(44)55(46)65-51)58-60-56(39-26-24-38(25-27-39)37-22-20-36(21-23-37)35-11-3-2-4-12-35)59-57(61-58)62-48-16-8-5-13-40(48)43-28-30-45-42-15-7-10-18-50(42)64-54(45)52(43)62/h2-32,34H,33H2,1H3
InChIKeyJIHRKEKNPKSPFS-UHFFFAOYSA-N
MW852.04 g/mol
LogP15.39
Rot. Bonds5

About 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 163677902) has the molecular formula C58H37N5OS and a molecular weight of 852.04 g/mol. Its IUPAC name is 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID163677902
Molecular FormulaC58H37N5OS
Molecular Weight852.04 g/mol
Exact Mass851.27
IUPAC Name12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole
SMILESCC1C=Cc2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)nc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)n5)c43)c2C1
InChIInChI=1S/C58H37N5OS/c1-34-19-32-51-47(33-34)46-31-29-44-41-14-6-9-17-49(41)63(53(44)55(46)65-51)58-60-56(39-26-24-38(25-27-39)37-22-20-36(21-23-37)35-11-3-2-4-12-35)59-57(61-58)62-48-16-8-5-13-40(48)43-28-30-45-42-15-7-10-18-50(42)64-54(45)52(43)62/h2-32,34H,33H2,1H3
InChIKeyJIHRKEKNPKSPFS-UHFFFAOYSA-N
XLogP15.39
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.04
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole (CID 163677902) is 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is CC1C=Cc2sc3c(ccc4c5ccccc5n(-c5nc(-c6ccc(-c7ccc(-c8ccccc8)cc7)cc6)nc(-n6c7ccccc7c7ccc8c9ccccc9oc8c76)n5)c43)c2C1.
What is the InChIKey of 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is JIHRKEKNPKSPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5OS/c1-34-19-32-51-47(33-34)46-31-29-44-41-14-6-9-17-49(41)63(53(44)55(46)65-51)58-60-56(39-26-24-38(25-27-39)37-22-20-36(21-23-37)35-11-3-2-4-12-35)59-57(61-58)62-48-16-8-5-13-40(48)43-28-30-45-42-15-7-10-18-50(42)64-54(45)52(43)62/h2-32,34H,33H2,1H3.
What are the key properties of 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole?
12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 852.04 g/mol, XLogP of 15.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(8-methyl-7,8-dihydro-[1]benzothiolo[2,3-a]carbazol-12-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 163677902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).