5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C63H41N5S — CID 171402420

IUPAC5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C63H41N5S/c1-5-20-40(21-6-1)61-64-62(41-22-7-2-8-23-41)66-63(65-61)44-37-42(47-31-19-34-55-57(47)49-29-13-16-32-53(49)67(55)45-24-9-3-10-25-45)36-43(38-44)51-39-52-48-28-15-18-35-56(48)69-60(52)59-58(51)50-30-14-17-33-54(50)68(59)46-26-11-4-12-27-46/h1-22,24-39,41H,23H2
InChIKeyQQTVZHGCUONBQO-UHFFFAOYSA-N
MW900.12 g/mol
LogP16.70
Rot. Bonds7

About 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171402420) has the molecular formula C63H41N5S and a molecular weight of 900.12 g/mol. Its IUPAC name is 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID171402420
Molecular FormulaC63H41N5S
Molecular Weight900.12 g/mol
Exact Mass899.31
IUPAC Name5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C63H41N5S/c1-5-20-40(21-6-1)61-64-62(41-22-7-2-8-23-41)66-63(65-61)44-37-42(47-31-19-34-55-57(47)49-29-13-16-32-53(49)67(55)45-24-9-3-10-25-45)36-43(38-44)51-39-52-48-28-15-18-35-56(48)69-60(52)59-58(51)50-30-14-17-33-54(50)68(59)46-26-11-4-12-27-46/h1-22,24-39,41H,23H2
InChIKeyQQTVZHGCUONBQO-UHFFFAOYSA-N
XLogP16.70
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.12
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

9-[2-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-dibenzothiophen-1-yl-4-(9-phenylcarbazol-4-yl)carbazole
CID 174275056
12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 134530248
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole
CID 157312394
14-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-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 154968573
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-4-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946497
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 171771502
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
5-[4-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 155179799
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 171402420) is 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is C1=CCC(c2nc(-c3ccccc3)nc(-c3cc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)c3)n2)C=C1.
What is the InChIKey of 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is QQTVZHGCUONBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5S/c1-5-20-40(21-6-1)61-64-62(41-22-7-2-8-23-41)66-63(65-61)44-37-42(47-31-19-34-55-57(47)49-29-13-16-32-53(49)67(55)45-24-9-3-10-25-45)36-43(38-44)51-39-52-48-28-15-18-35-56(48)69-60(52)59-58(51)50-30-14-17-33-54(50)68(59)46-26-11-4-12-27-46/h1-22,24-39,41H,23H2.
What are the key properties of 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?
5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 900.12 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-4-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171402420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).