2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

C44H29N5S — CID 146359317

IUPAC2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(c2ccc3c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)c3c2)=CCC1
InChIInChI=1S/C44H29N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h2-4,6-27H,1,5H2
InChIKeyQEZXDIFDSPTADB-UHFFFAOYSA-N
MW659.82 g/mol
LogP11.47
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 146359317) has the molecular formula C44H29N5S and a molecular weight of 659.82 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID146359317
Molecular FormulaC44H29N5S
Molecular Weight659.82 g/mol
Exact Mass659.21
IUPAC Name2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CC(c2ccc3c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)c3c2)=CCC1
InChIInChI=1S/C44H29N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h2-4,6-27H,1,5H2
InChIKeyQEZXDIFDSPTADB-UHFFFAOYSA-N
XLogP11.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole;12-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
CID 158189684
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-cyclohexa-1,5-dien-1-ylcarbazole
CID 174355929
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
12-[3-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-6-yl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 137067047
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
2-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazole;2-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazole
CID 157388148
9-[3-[3-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-dibenzothiophen-4-ylphenyl]carbazole
CID 145094247
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
9-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-7-phenylindolo[2,3-b]carbazole;12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 158390546
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (CID 146359317) is 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is C1=CC(c2ccc3c4ccc5c6ccccc6sc5c4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cn4)c3c2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is QEZXDIFDSPTADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5S/c1-4-12-28(13-5-1)31-20-22-33-35-23-24-36-34-18-10-11-19-38(34)50-41(36)40(35)49(37(33)26-31)39-25-21-32(27-45-39)44-47-42(29-14-6-2-7-15-29)46-43(48-44)30-16-8-3-9-17-30/h2-4,6-27H,1,5H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 659.82 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 146359317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).