2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane

C51H46N3S- — CID 148743257

IUPAC2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane
SMILESC1=CCC(C2=CCC(C3NC(c4ccccc4)[N-]C(c4cc5c(c(C6C=c7sc8ccccc8c7=CC6)c4)C4C=CC=CC4C4=C5C=CCC4)N3)C=C2)C=C1
InChIInChI=1S/C51H46N3S/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)50-52-49(34-15-5-2-6-16-34)53-51(54-50)37-29-44(36-27-28-42-41-20-11-12-22-46(41)55-47(42)31-36)48-43-21-10-9-18-39(43)38-17-7-8-19-40(38)45(48)30-37/h1-6,8-13,15-16,18-25,28-32,35-36,39,43,49-52,54H,7,14,17,26-27H2/q-1
InChIKeyODGJQEDENAPNSB-UHFFFAOYSA-N
MW733.02 g/mol
LogP10.82
Rot. Bonds5

About 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane

2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane (PubChem CID 148743257) has the molecular formula C51H46N3S- and a molecular weight of 733.02 g/mol. Its IUPAC name is 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane.

Molecular Properties

Compound Name2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane
PubChem CID148743257
Molecular FormulaC51H46N3S-
Molecular Weight733.02 g/mol
Exact Mass732.34
IUPAC Name2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane
SMILESC1=CCC(C2=CCC(C3NC(c4ccccc4)[N-]C(c4cc5c(c(C6C=c7sc8ccccc8c7=CC6)c4)C4C=CC=CC4C4=C5C=CCC4)N3)C=C2)C=C1
InChIInChI=1S/C51H46N3S/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)50-52-49(34-15-5-2-6-16-34)53-51(54-50)37-29-44(36-27-28-42-41-20-11-12-22-46(41)55-47(42)31-36)48-43-21-10-9-18-39(43)38-17-7-8-19-40(38)45(48)30-37/h1-6,8-13,15-16,18-25,28-32,35-36,39,43,49-52,54H,7,14,17,26-27H2/q-1
InChIKeyODGJQEDENAPNSB-UHFFFAOYSA-N
XLogP10.82
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.02
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane with MolForge

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Related Compounds

4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene
CID 163584283
2-bromo-4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)quinazoline
CID 166859951
2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 163723374
N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 129301012
7-phenyl-7H-cyclohepta[b][1]benzothiole
CID 130379651
4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[6-(12-phenyl-5,6-dihydrochrysen-6-yl)-4a,9b-dihydrodibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166702091
12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene
CID 163545064
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
2-[4-(1,2,10,10a-tetrahydronaphtho[1,2-b][1]benzothiol-7-yl)-3,4-dihydronaphthalen-1-yl]-4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazinane
CID 166824214

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The IUPAC name of 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane (CID 148743257) is 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane.
What is the SMILES notation for 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The canonical SMILES for 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane is C1=CCC(C2=CCC(C3NC(c4ccccc4)[N-]C(c4cc5c(c(C6C=c7sc8ccccc8c7=CC6)c4)C4C=CC=CC4C4=C5C=CCC4)N3)C=C2)C=C1.
What is the InChIKey of 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The InChIKey is ODGJQEDENAPNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N3S/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)50-52-49(34-15-5-2-6-16-34)53-51(54-50)37-29-44(36-27-28-42-41-20-11-12-22-46(41)55-47(42)31-36)48-43-21-10-9-18-39(43)38-17-7-8-19-40(38)45(48)30-37/h1-6,8-13,15-16,18-25,28-32,35-36,39,43,49-52,54H,7,14,17,26-27H2/q-1.
What are the key properties of 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane?
2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane has a molecular weight of 733.02 g/mol, XLogP of 10.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane is sourced from PubChem (CID 148743257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).