7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole

C51H42N4S — CID 163648304

IUPAC7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
SMILESC1=CC(c2ccc3c4c(n(C5=C(c6ccccc6)C=C(C6=NC(C7=CCCC=C7)N=C(c7ccccc7)N6)CC5)c3c2)CCC=C4)C2Sc3ccccc3C2=C1
InChIInChI=1S/C51H42N4S/c1-4-15-33(16-5-1)43-31-37(51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35)28-30-45(43)55-44-25-12-10-21-39(44)40-29-27-36(32-46(40)55)38-23-14-24-42-41-22-11-13-26-47(41)56-48(38)42/h1-2,4-8,10-11,13-24,26-27,29,31-32,38,48,50H,3,9,12,25,28,30H2,(H,52,53,54)
InChIKeyIKCSWNQGQXKNAK-UHFFFAOYSA-N
MW742.99 g/mol
LogP11.95
Rot. Bonds6

About 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole

7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole (PubChem CID 163648304) has the molecular formula C51H42N4S and a molecular weight of 742.99 g/mol. Its IUPAC name is 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole.

Molecular Properties

Compound Name7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
PubChem CID163648304
Molecular FormulaC51H42N4S
Molecular Weight742.99 g/mol
Exact Mass742.31
IUPAC Name7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
SMILESC1=CC(c2ccc3c4c(n(C5=C(c6ccccc6)C=C(C6=NC(C7=CCCC=C7)N=C(c7ccccc7)N6)CC5)c3c2)CCC=C4)C2Sc3ccccc3C2=C1
InChIInChI=1S/C51H42N4S/c1-4-15-33(16-5-1)43-31-37(51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35)28-30-45(43)55-44-25-12-10-21-39(44)40-29-27-36(32-46(40)55)38-23-14-24-42-41-22-11-13-26-47(41)56-48(38)42/h1-2,4-8,10-11,13-24,26-27,29,31-32,38,48,50H,3,9,12,25,28,30H2,(H,52,53,54)
InChIKeyIKCSWNQGQXKNAK-UHFFFAOYSA-N
XLogP11.95
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.99
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole with MolForge

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Related Compounds

7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678
3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
CID 144821309
11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole
CID 155299583
9-[9-[9-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]dibenzothiophen-2-yl]-1,2-dihydrocarbazole
CID 163879853
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
17,17,34,34-tetramethyl-13,30-diphenyl-13,30-diazanonacyclo[18.14.0.03,18.04,16.06,14.07,12.021,33.023,31.024,29]tetratriaconta-1(20),2,4(16),5,7(12),8,14,18,21(33),22,24(29),25,31-tridecaene
CID 70919345
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
7-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 153329342
1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 139569967
2-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-2-yl]-9H-carbazole
CID 144578976
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
CID 146477853
2-[3-(9,12b-dimethyl-9,10,11,12-tetrahydro-4aH-triphenylen-2-yl)phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167056616

Frequently Asked Questions

What is the IUPAC name of 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole?
The IUPAC name of 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole (CID 163648304) is 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole.
What is the SMILES notation for 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole?
The canonical SMILES for 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole is C1=CC(c2ccc3c4c(n(C5=C(c6ccccc6)C=C(C6=NC(C7=CCCC=C7)N=C(c7ccccc7)N6)CC5)c3c2)CCC=C4)C2Sc3ccccc3C2=C1.
What is the InChIKey of 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole?
The InChIKey is IKCSWNQGQXKNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4S/c1-4-15-33(16-5-1)43-31-37(51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35)28-30-45(43)55-44-25-12-10-21-39(44)40-29-27-36(32-46(40)55)38-23-14-24-42-41-22-11-13-26-47(41)56-48(38)42/h1-2,4-8,10-11,13-24,26-27,29,31-32,38,48,50H,3,9,12,25,28,30H2,(H,52,53,54).
What are the key properties of 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole?
7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole has a molecular weight of 742.99 g/mol, XLogP of 11.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole is sourced from PubChem (CID 163648304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).