1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine

C49H34N2S3 — CID 154955097

IUPAC1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine
SMILESCC1C=Cc2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2C1N(c1ccccc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H34N2S3/c1-31-20-24-47-48(49(31)51(33-14-6-3-7-15-33)36-23-26-45-40(29-36)38-17-9-11-19-43(38)53-45)41-30-35(22-27-46(41)54-47)50(32-12-4-2-5-13-32)34-21-25-44-39(28-34)37-16-8-10-18-42(37)52-44/h2-31,49H,1H3
InChIKeyDRJHPCWSXVENII-UHFFFAOYSA-N
MW747.03 g/mol
LogP15.65
Rot. Bonds6

About 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine

1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine (PubChem CID 154955097) has the molecular formula C49H34N2S3 and a molecular weight of 747.03 g/mol. Its IUPAC name is 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine.

Molecular Properties

Compound Name1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine
PubChem CID154955097
Molecular FormulaC49H34N2S3
Molecular Weight747.03 g/mol
Exact Mass746.19
IUPAC Name1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine
SMILESCC1C=Cc2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2C1N(c1ccccc1)c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C49H34N2S3/c1-31-20-24-47-48(49(31)51(33-14-6-3-7-15-33)36-23-26-45-40(29-36)38-17-9-11-19-43(38)53-45)41-30-35(22-27-46(41)54-47)50(32-12-4-2-5-13-32)34-21-25-44-39(28-34)37-16-8-10-18-42(37)52-44/h2-31,49H,1H3
InChIKeyDRJHPCWSXVENII-UHFFFAOYSA-N
XLogP15.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-(3-silylphenyl)dibenzothiophene-2,7-diamine
CID 159001337
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
CID 161333669
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
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
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351

Frequently Asked Questions

What is the IUPAC name of 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine?
The IUPAC name of 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine (CID 154955097) is 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine.
What is the SMILES notation for 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine?
The canonical SMILES for 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine is CC1C=Cc2sc3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)cc3c2C1N(c1ccccc1)c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine?
The InChIKey is DRJHPCWSXVENII-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S3/c1-31-20-24-47-48(49(31)51(33-14-6-3-7-15-33)36-23-26-45-40(29-36)38-17-9-11-19-43(38)53-45)41-30-35(22-27-46(41)54-47)50(32-12-4-2-5-13-32)34-21-25-44-39(28-34)37-16-8-10-18-42(37)52-44/h2-31,49H,1H3.
What are the key properties of 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine?
1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine has a molecular weight of 747.03 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine is sourced from PubChem (CID 154955097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).