9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole

C54H40N4S — CID 163919989

IUPAC9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole
SMILESCc1ccccc1-c1ccc2c(c1C)c1c(n2-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c2)C(C)CC=C1
InChIInChI=1S/C54H40N4S/c1-33-14-7-8-20-41(33)42-30-31-47-49(35(42)3)45-23-11-15-34(2)50(45)58(47)40-19-12-18-39(32-40)53-55-52(38-28-26-37(27-29-38)36-16-5-4-6-17-36)56-54(57-53)46-24-13-22-44-43-21-9-10-25-48(43)59-51(44)46/h4-14,16-32,34H,15H2,1-3H3
InChIKeyQZPATFSWKCKWKS-UHFFFAOYSA-N
MW777.01 g/mol
LogP14.66
Rot. Bonds6

About 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole

9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole (PubChem CID 163919989) has the molecular formula C54H40N4S and a molecular weight of 777.01 g/mol. Its IUPAC name is 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole.

Molecular Properties

Compound Name9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole
PubChem CID163919989
Molecular FormulaC54H40N4S
Molecular Weight777.01 g/mol
Exact Mass776.30
IUPAC Name9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole
SMILESCc1ccccc1-c1ccc2c(c1C)c1c(n2-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c2)C(C)CC=C1
InChIInChI=1S/C54H40N4S/c1-33-14-7-8-20-41(33)42-30-31-47-49(35(42)3)45-23-11-15-34(2)50(45)58(47)40-19-12-18-39(32-40)53-55-52(38-28-26-37(27-29-38)36-16-5-4-6-17-36)56-54(57-53)46-24-13-22-44-43-21-9-10-25-48(43)59-51(44)46/h4-14,16-32,34H,15H2,1-3H3
InChIKeyQZPATFSWKCKWKS-UHFFFAOYSA-N
XLogP14.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 166915327
9-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-methyl-3,4-dihydrocarbazole
CID 166917192
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
4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 147359936
9-[3-[4-[4-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]carbazole
CID 168831658
14-[3-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 156552099
3-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzothiophen-4-yl-9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 158377536
3-dibenzothiophen-4-yl-9-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 164957895
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
12-[11-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 155382488
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole?
The IUPAC name of 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole (CID 163919989) is 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole.
What is the SMILES notation for 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole?
The canonical SMILES for 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole is Cc1ccccc1-c1ccc2c(c1C)c1c(n2-c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc5c4sc4ccccc45)n3)c2)C(C)CC=C1.
What is the InChIKey of 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole?
The InChIKey is QZPATFSWKCKWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4S/c1-33-14-7-8-20-41(33)42-30-31-47-49(35(42)3)45-23-11-15-34(2)50(45)58(47)40-19-12-18-39(32-40)53-55-52(38-28-26-37(27-29-38)36-16-5-4-6-17-36)56-54(57-53)46-24-13-22-44-43-21-9-10-25-48(43)59-51(44)46/h4-14,16-32,34H,15H2,1-3H3.
What are the key properties of 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole?
9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole has a molecular weight of 777.01 g/mol, XLogP of 14.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,5-dimethyl-6-(2-methylphenyl)-1,2-dihydrocarbazole is sourced from PubChem (CID 163919989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).