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

C45H30N4S — CID 170135163

IUPAC12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(n(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3c2ccc2c4ccccc4sc23)CC1
InChIInChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)37-19-8-11-21-39(37)49-38-20-10-7-17-33(38)35-27-28-36-34-18-9-12-22-40(34)50-42(36)41(35)49/h1-9,11-19,21-28H,10,20H2
InChIKeyPBBNCWQQDVADHH-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.81
Rot. Bonds5

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

12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 170135163) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
PubChem CID170135163
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
SMILESC1=Cc2c(n(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3c2ccc2c4ccccc4sc23)CC1
InChIInChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)37-19-8-11-21-39(37)49-38-20-10-7-17-33(38)35-27-28-36-34-18-9-12-22-40(34)50-42(36)41(35)49/h1-9,11-19,21-28H,10,20H2
InChIKeyPBBNCWQQDVADHH-UHFFFAOYSA-N
XLogP11.81
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 ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,9-dihydroindolo[2,3-b]carbazole
CID 170136413
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
12-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 164953755
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-3-yl]-1,2-dihydrocarbazole
CID 170074157
2-naphtho[1,2-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 146658673
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338
2-dibenzothiophen-4-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylcarbazole;2-dibenzothiophen-4-yl-9-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole;2-(8-phenyldibenzothiophen-4-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164972347
12-(4-phenylphenyl)-18-[2-[4-phenyl-6-(2-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 162701715

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole (CID 170135163) is 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole is C1=Cc2c(n(-c3ccccc3-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c3c2ccc2c4ccccc4sc23)CC1.
What is the InChIKey of 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is PBBNCWQQDVADHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)37-19-8-11-21-39(37)49-38-20-10-7-17-33(38)35-27-28-36-34-18-9-12-22-40(34)50-42(36)41(35)49/h1-9,11-19,21-28H,10,20H2.
What are the key properties of 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole?
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 658.83 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 170135163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).