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

C45H30N4S — CID 170135931

IUPAC5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C45H30N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-16-11-17-34(28-33)49-38-20-9-7-19-37(38)41-39(49)27-26-36-35-18-8-10-21-40(35)50-42(36)41/h1-8,10-19,21-28H,9,20H2
InChIKeyBDYUIIAPODYDRY-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.81
Rot. Bonds5

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

5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 170135931) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID170135931
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c3ccc4c5ccccc5sc4c23)CC1
InChIInChI=1S/C45H30N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-16-11-17-34(28-33)49-38-20-9-7-19-37(38)41-39(49)27-26-36-35-18-8-10-21-40(35)50-42(36)41/h1-8,10-19,21-28H,9,20H2
InChIKeyBDYUIIAPODYDRY-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

5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
9-[3-[4-(3-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrocarbazole
CID 126627650
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312
12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenyl-3,4-dihydroindolo[3,2-c]carbazole
CID 170205976
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
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-3-yl]-1,2-dihydrocarbazole
CID 170074157
5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 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) is 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole is C1=Cc2c(n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)c3)c3ccc4c5ccccc5sc4c23)CC1.
What is the InChIKey of 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is BDYUIIAPODYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-16-11-17-34(28-33)49-38-20-9-7-19-37(38)41-39(49)27-26-36-35-18-8-10-21-40(35)50-42(36)41/h1-8,10-19,21-28H,9,20H2.
What are the key properties of 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole?
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]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 5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 170135931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).