7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

C43H30N2S2 — CID 139422457

IUPAC7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
SMILESCc1ccc2c(c1)sc1ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc12
InChIInChI=1S/C43H30N2S2/c1-29-17-21-36-38-27-34(20-24-40(38)46-42(36)25-29)45(32-15-9-4-10-16-32)35-18-22-37-39-26-33(19-23-41(39)47-43(37)28-35)44(30-11-5-2-6-12-30)31-13-7-3-8-14-31/h2-28H,1H3
InChIKeyDPDVFLIJWAULPQ-UHFFFAOYSA-N
MW638.86 g/mol
LogP13.67
Rot. Bonds6

About 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine

7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (PubChem CID 139422457) has the molecular formula C43H30N2S2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.

Molecular Properties

Compound Name7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
PubChem CID139422457
Molecular FormulaC43H30N2S2
Molecular Weight638.86 g/mol
Exact Mass638.19
IUPAC Name7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
SMILESCc1ccc2c(c1)sc1ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc12
InChIInChI=1S/C43H30N2S2/c1-29-17-21-36-38-27-34(20-24-40(38)46-42(36)25-29)45(32-15-9-4-10-16-32)35-18-22-37-39-26-33(19-23-41(39)47-43(37)28-35)44(30-11-5-2-6-12-30)31-13-7-3-8-14-31/h2-28H,1H3
InChIKeyDPDVFLIJWAULPQ-UHFFFAOYSA-N
XLogP13.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine with MolForge

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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
2-N,2-N,7-N-triphenyl-7-N-triphenylen-2-yldibenzothiophene-2,7-diamine
CID 146576040
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-[9-(3-methylphenyl)dibenzothiophen-2-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 158836219
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
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
4-N,4-N,17-N,17-N-tetrakis(4-methylphenyl)-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(37),2(7),3,5,8,10,12,14(19),15,17,20,22,24,26,28(36),29,31,33-octadecaene-4,17-diamine
CID 130465409
7-N-dibenzothiophen-3-yl-2-N,2-N-dinaphthalen-2-yl-7-N-phenyldibenzothiophene-2,7-diamine
CID 134553264
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-(4-methylphenyl)-2-N,7-N,9-triphenyldibenzothiophene-2,7-diamine
CID 164707306
7-N-naphtho[2,1-b][1]benzothiol-9-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146573607
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873

Frequently Asked Questions

What is the IUPAC name of 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?
The IUPAC name of 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine (CID 139422457) is 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine.
What is the SMILES notation for 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?
The canonical SMILES for 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is Cc1ccc2c(c1)sc1ccc(N(c3ccccc3)c3ccc4c(c3)sc3ccc(N(c5ccccc5)c5ccccc5)cc34)cc12.
What is the InChIKey of 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?
The InChIKey is DPDVFLIJWAULPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2S2/c1-29-17-21-36-38-27-34(20-24-40(38)46-42(36)25-29)45(32-15-9-4-10-16-32)35-18-22-37-39-26-33(19-23-41(39)47-43(37)28-35)44(30-11-5-2-6-12-30)31-13-7-3-8-14-31/h2-28H,1H3.
What are the key properties of 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine?
7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine has a molecular weight of 638.86 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(7-methyldibenzothiophen-2-yl)-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine is sourced from PubChem (CID 139422457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).