2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine

C52H34N2OS2 — CID 166856032

IUPAC2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine
SMILESC1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cc3sc4cc5ccccc5cc4c3cc2N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)C1
InChIInChI=1S/C52H34N2OS2/c1-3-16-35(17-4-1)53(37-26-27-39-38-20-9-11-24-47(38)55-48(39)30-37)45-31-43-42-28-33-14-7-8-15-34(33)29-50(42)56-51(43)32-46(45)54(36-18-5-2-6-19-36)44-23-13-22-41-40-21-10-12-25-49(40)57-52(41)44/h1-22,24-32,44H,23H2
InChIKeyNMNPRVDQJVTTIW-UHFFFAOYSA-N
MW766.99 g/mol
LogP16.09
Rot. Bonds6

About 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine

2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine (PubChem CID 166856032) has the molecular formula C52H34N2OS2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine.

Molecular Properties

Compound Name2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine
PubChem CID166856032
Molecular FormulaC52H34N2OS2
Molecular Weight766.99 g/mol
Exact Mass766.21
IUPAC Name2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine
SMILESC1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cc3sc4cc5ccccc5cc4c3cc2N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)C1
InChIInChI=1S/C52H34N2OS2/c1-3-16-35(17-4-1)53(37-26-27-39-38-20-9-11-24-47(38)55-48(39)30-37)45-31-43-42-28-33-14-7-8-15-34(33)29-50(42)56-51(43)32-46(45)54(36-18-5-2-6-19-36)44-23-13-22-41-40-21-10-12-25-49(40)57-52(41)44/h1-22,24-32,44H,23H2
InChIKeyNMNPRVDQJVTTIW-UHFFFAOYSA-N
XLogP16.09
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine with MolForge

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Related Compounds

6-N,18-N-di(dibenzofuran-3-yl)-6-N,18-N-diphenyl-10,22-dithiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-6,18-diamine
CID 149289463
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
N-(4-phenylphenyl)-N-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)dibenzofuran-3-amine
CID 161049326
4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol
CID 134475638
N-dibenzothiophen-2-yl-N-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-18-amine
CID 170779146
7-N-dibenzothiophen-1-yl-7-N-naphthalen-2-yl-2-N,2-N-diphenyldibenzofuran-2,7-diamine
CID 155172930
7-N-dibenzofuran-3-yl-7-N-(4-naphthalen-2-ylphenyl)-1-N,1-N-diphenyldibenzothiophene-1,7-diamine
CID 146574115
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
7-N-dibenzothiophen-3-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,7-diamine;7-N-dibenzothiophen-3-yl-7-N-(4-naphthalen-2-ylphenyl)-3-N,3-N-diphenyldibenzofuran-3,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 158872648

Frequently Asked Questions

What is the IUPAC name of 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine?
The IUPAC name of 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine (CID 166856032) is 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine.
What is the SMILES notation for 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine?
The canonical SMILES for 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine is C1=Cc2c(sc3ccccc23)C(N(c2ccccc2)c2cc3sc4cc5ccccc5cc4c3cc2N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)C1.
What is the InChIKey of 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine?
The InChIKey is NMNPRVDQJVTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2OS2/c1-3-16-35(17-4-1)53(37-26-27-39-38-20-9-11-24-47(38)55-48(39)30-37)45-31-43-42-28-33-14-7-8-15-34(33)29-50(42)56-51(43)32-46(45)54(36-18-5-2-6-19-36)44-23-13-22-41-40-21-10-12-25-49(40)57-52(41)44/h1-22,24-32,44H,23H2.
What are the key properties of 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine?
2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine has a molecular weight of 766.99 g/mol, XLogP of 16.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-dibenzofuran-3-yl-3-N-(3,4-dihydrodibenzothiophen-4-yl)-2-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-2,3-diamine is sourced from PubChem (CID 166856032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).