12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

C42H27N5S — CID 145218274

IUPAC12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)n3)N=C(c3cccc4ccccc34)N2)cc1
InChIInChI=1S/C42H27N5S/c1-2-13-27(14-3-1)40-44-41(33-19-10-15-26-12-4-5-16-28(26)33)46-42(45-40)34-20-11-23-37(43-34)47-35-21-8-6-17-29(35)31-24-25-32-30-18-7-9-22-36(30)48-39(32)38(31)47/h1-25,40H,(H,44,45,46)
InChIKeyUTGNQEBCLJKLNZ-UHFFFAOYSA-N
MW633.78 g/mol
LogP10.20
Rot. Bonds4

About 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 145218274) has the molecular formula C42H27N5S and a molecular weight of 633.78 g/mol. Its IUPAC name is 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID145218274
Molecular FormulaC42H27N5S
Molecular Weight633.78 g/mol
Exact Mass633.20
IUPAC Name12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)n3)N=C(c3cccc4ccccc34)N2)cc1
InChIInChI=1S/C42H27N5S/c1-2-13-27(14-3-1)40-44-41(33-19-10-15-26-12-4-5-16-28(26)33)46-42(45-40)34-20-11-23-37(43-34)47-35-21-8-6-17-29(35)31-24-25-32-30-18-7-9-22-36(30)48-39(32)38(31)47/h1-25,40H,(H,44,45,46)
InChIKeyUTGNQEBCLJKLNZ-UHFFFAOYSA-N
XLogP10.20
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 510.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-[2,6-diphenyl-4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165068336
12-[4-(6-dibenzothiophen-4-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145156440
12-[5-[4-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]pyrimidin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 137162761
2-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]carbazole
CID 166736754
5-[3-dibenzothiophen-4-yl-4-(6-phenanthren-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 155430839
12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 170129661
9-[9-[6-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 163472498
3-(6-naphthalen-1-yl-2-pyridinyl)-21-phenyl-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 155061503
5-[6-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2-pyridinyl]-7-phenylindolo[2,3-b]carbazole
CID 144943204
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)carbazole
CID 139555389
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 137245379

Frequently Asked Questions

What is the IUPAC name of 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (CID 145218274) is 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2N=C(c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)n3)N=C(c3cccc4ccccc34)N2)cc1.
What is the InChIKey of 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UTGNQEBCLJKLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5S/c1-2-13-27(14-3-1)40-44-41(33-19-10-15-26-12-4-5-16-28(26)33)46-42(45-40)34-20-11-23-37(43-34)47-35-21-8-6-17-29(35)31-24-25-32-30-18-7-9-22-36(30)48-39(32)38(31)47/h1-25,40H,(H,44,45,46).
What are the key properties of 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?
12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 633.78 g/mol, XLogP of 10.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[6-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 145218274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).