7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine

C45H38N2S2 — CID 149155567

IUPAC7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
SMILESCC1C=CC(N(c2ccccc2)c2ccc3sc4c(c3c2)C(C)C(C)C(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)=C4)=CC1
InChIInChI=1S/C45H38N2S2/c1-29-18-20-34(21-19-29)46(32-12-6-4-7-13-32)35-23-25-42-39(26-35)45-31(3)30(2)40(28-44(45)49-42)47(33-14-8-5-9-15-33)36-22-24-38-37-16-10-11-17-41(37)48-43(38)27-36/h4-18,20-31H,19H2,1-3H3
InChIKeyROFLIYDJOGDUKH-UHFFFAOYSA-N
MW670.95 g/mol
LogP13.82
Rot. Bonds6

About 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine

7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine (PubChem CID 149155567) has the molecular formula C45H38N2S2 and a molecular weight of 670.95 g/mol. Its IUPAC name is 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
PubChem CID149155567
Molecular FormulaC45H38N2S2
Molecular Weight670.95 g/mol
Exact Mass670.25
IUPAC Name7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine
SMILESCC1C=CC(N(c2ccccc2)c2ccc3sc4c(c3c2)C(C)C(C)C(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)=C4)=CC1
InChIInChI=1S/C45H38N2S2/c1-29-18-20-34(21-19-29)46(32-12-6-4-7-13-32)35-23-25-42-39(26-35)45-31(3)30(2)40(28-44(45)49-42)47(33-14-8-5-9-15-33)36-22-24-38-37-16-10-11-17-41(37)48-43(38)27-36/h4-18,20-31H,19H2,1-3H3
InChIKeyROFLIYDJOGDUKH-UHFFFAOYSA-N
XLogP13.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine with MolForge

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Related Compounds

7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955210
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine
CID 154955097
N-dibenzothiophen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-2-amine
CID 170039484
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
2-N-dibenzothiophen-3-yl-2-N,7-N,7-N-triphenylphenanthrene-2,7-diamine
CID 170410437
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-dibenzothiophen-3-yl-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 163796768

Frequently Asked Questions

What is the IUPAC name of 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine (CID 149155567) is 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine is CC1C=CC(N(c2ccccc2)c2ccc3sc4c(c3c2)C(C)C(C)C(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)=C4)=CC1.
What is the InChIKey of 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine?
The InChIKey is ROFLIYDJOGDUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2S2/c1-29-18-20-34(21-19-29)46(32-12-6-4-7-13-32)35-23-25-42-39(26-35)45-31(3)30(2)40(28-44(45)49-42)47(33-14-8-5-9-15-33)36-22-24-38-37-16-10-11-17-41(37)48-43(38)27-36/h4-18,20-31H,19H2,1-3H3.
What are the key properties of 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine?
7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine has a molecular weight of 670.95 g/mol, XLogP of 13.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-dibenzothiophen-3-yl-8,9-dimethyl-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyl-8,9-dihydrodibenzothiophene-2,7-diamine is sourced from PubChem (CID 149155567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).