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

C52H34N2O2S — CID 166915457

IUPAC1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESC1=C(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4oc5ccccc5c34)c3c(c2)sc2cc4ccccc4cc23)c2c(oc3ccccc23)CC1
InChIInChI=1S/C52H34N2O2S/c1-3-17-35(18-4-1)53(41-23-13-27-46-50(41)38-21-9-11-25-44(38)55-46)37-31-43(52-40-29-33-15-7-8-16-34(33)30-48(40)57-49(52)32-37)54(36-19-5-2-6-20-36)42-24-14-28-47-51(42)39-22-10-12-26-45(39)56-47/h1-12,14-26,28-32H,13,27H2
InChIKeyDABWWWMQTRGCSP-UHFFFAOYSA-N
MW750.92 g/mol
LogP15.45
Rot. Bonds6

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

1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine (PubChem CID 166915457) has the molecular formula C52H34N2O2S and a molecular weight of 750.92 g/mol. Its IUPAC name is 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine.

Molecular Properties

Compound Name1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine
PubChem CID166915457
Molecular FormulaC52H34N2O2S
Molecular Weight750.92 g/mol
Exact Mass750.23
IUPAC Name1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine
SMILESC1=C(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4oc5ccccc5c34)c3c(c2)sc2cc4ccccc4cc23)c2c(oc3ccccc23)CC1
InChIInChI=1S/C52H34N2O2S/c1-3-17-35(18-4-1)53(41-23-13-27-46-50(41)38-21-9-11-25-44(38)55-46)37-31-43(52-40-29-33-15-7-8-16-34(33)30-48(40)57-49(52)32-37)54(36-19-5-2-6-20-36)42-24-14-28-47-51(42)39-22-10-12-26-45(39)56-47/h1-12,14-26,28-32H,13,27H2
InChIKeyDABWWWMQTRGCSP-UHFFFAOYSA-N
XLogP15.45
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 155172737
1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856335
1-N,3-N-diphenyl-1-N,3-N-bis(3-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856317
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
N-(1-naphthalen-1-ylnaphthalen-2-yl)-N-phenyldibenzofuran-1-amine
CID 164774544
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
N-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)dibenzofuran-1-amine
CID 163686453
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
1-N,3-N-dinaphthalen-2-yl-1-N-phenyl-3-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiole-1,3-diamine
CID 166856012
N-phenyl-N-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)dibenzofuran-1-amine
CID 164721505
9-N,23-N-di(dibenzofuran-1-yl)-9-N,23-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361145
N-dibenzothiophen-1-yl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-1-amine
CID 163628831

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine?
The IUPAC name of 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine (CID 166915457) is 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine.
What is the SMILES notation for 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine?
The canonical SMILES for 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine is C1=C(N(c2ccccc2)c2cc(N(c3ccccc3)c3cccc4oc5ccccc5c34)c3c(c2)sc2cc4ccccc4cc23)c2c(oc3ccccc23)CC1.
What is the InChIKey of 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine?
The InChIKey is DABWWWMQTRGCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2O2S/c1-3-17-35(18-4-1)53(41-23-13-27-46-50(41)38-21-9-11-25-44(38)55-46)37-31-43(52-40-29-33-15-7-8-16-34(33)30-48(40)57-49(52)32-37)54(36-19-5-2-6-20-36)42-24-14-28-47-51(42)39-22-10-12-26-45(39)56-47/h1-12,14-26,28-32H,13,27H2.
What are the key properties of 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine?
1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine has a molecular weight of 750.92 g/mol, XLogP of 15.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzofuran-1-yl-3-N-(3,4-dihydrodibenzofuran-1-yl)-1-N,3-N-diphenylnaphtho[2,3-b][1]benzothiole-1,3-diamine is sourced from PubChem (CID 166915457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).