7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole

C57H42N4S — CID 153304428

IUPAC7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CC[C@H](C2N=C(c3ccc(-c4ccccc4)cc3)N=C(C3=CC(c4ccccc4)=C(n4c5ccccc5c5cc6c(cc54)sc4ccccc46)C(c4ccccc4)C3)N2)C=C1
InChIInChI=1S/C57H42N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-33-46(39-19-7-2-8-20-39)54(47(34-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)48-35-49-45-26-14-16-28-52(45)62-53(49)36-51(48)61/h1-23,25-33,35-36,41,47,55H,24,34H2,(H,58,59,60)/t41-,47?,55?/m1/s1
InChIKeyLLHOIOQWYCVPGL-VXXOGLJMSA-N
MW815.06 g/mol
LogP14.22
Rot. Bonds7

About 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole

7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 153304428) has the molecular formula C57H42N4S and a molecular weight of 815.06 g/mol. Its IUPAC name is 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID153304428
Molecular FormulaC57H42N4S
Molecular Weight815.06 g/mol
Exact Mass814.31
IUPAC Name7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole
SMILESC1=CC[C@H](C2N=C(c3ccc(-c4ccccc4)cc3)N=C(C3=CC(c4ccccc4)=C(n4c5ccccc5c5cc6c(cc54)sc4ccccc46)C(c4ccccc4)C3)N2)C=C1
InChIInChI=1S/C57H42N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-33-46(39-19-7-2-8-20-39)54(47(34-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)48-35-49-45-26-14-16-28-52(45)62-53(49)36-51(48)61/h1-23,25-33,35-36,41,47,55H,24,34H2,(H,58,59,60)/t41-,47?,55?/m1/s1
InChIKeyLLHOIOQWYCVPGL-VXXOGLJMSA-N
XLogP14.22
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.06
LogP ≤ 514.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

7-[4-[2,4-bis(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165071133
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463
11-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164963374
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
CID 174276551
2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
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
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[3,5-bis(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 142356250

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole (CID 153304428) is 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole is C1=CC[C@H](C2N=C(c3ccc(-c4ccccc4)cc3)N=C(C3=CC(c4ccccc4)=C(n4c5ccccc5c5cc6c(cc54)sc4ccccc46)C(c4ccccc4)C3)N2)C=C1.
What is the InChIKey of 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is LLHOIOQWYCVPGL-VXXOGLJMSA-N. The full InChI is InChI=1S/C57H42N4S/c1-5-17-37(18-6-1)38-29-31-42(32-30-38)56-58-55(41-23-11-4-12-24-41)59-57(60-56)43-33-46(39-19-7-2-8-20-39)54(47(34-43)40-21-9-3-10-22-40)61-50-27-15-13-25-44(50)48-35-49-45-26-14-16-28-52(45)62-53(49)36-51(48)61/h1-23,25-33,35-36,41,47,55H,24,34H2,(H,58,59,60)/t41-,47?,55?/m1/s1.
What are the key properties of 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 815.06 g/mol, XLogP of 14.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[(1S)-cyclohexa-2,4-dien-1-yl]-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-2,6-diphenylcyclohexa-1,3-dien-1-yl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 153304428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).