1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine

C42H28N2OS — CID 146573630

IUPAC1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3oc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c4c3c2)cc1
InChIInChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(30-15-6-2-7-16-30)32-24-26-38-36(27-32)42-37(20-12-21-39(42)45-38)44(31-17-8-3-9-18-31)33-23-25-35-34-19-10-11-22-40(34)46-41(35)28-33/h1-28H
InChIKeyOZTCMDVWPJRTEW-UHFFFAOYSA-N
MW608.77 g/mol
LogP12.89
Rot. Bonds6

About 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine

1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine (PubChem CID 146573630) has the molecular formula C42H28N2OS and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine.

Molecular Properties

Compound Name1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
PubChem CID146573630
Molecular FormulaC42H28N2OS
Molecular Weight608.77 g/mol
Exact Mass608.19
IUPAC Name1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3oc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c4c3c2)cc1
InChIInChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(30-15-6-2-7-16-30)32-24-26-38-36(27-32)42-37(20-12-21-39(42)45-38)44(31-17-8-3-9-18-31)33-23-25-35-34-19-10-11-22-40(34)46-41(35)28-33/h1-28H
InChIKeyOZTCMDVWPJRTEW-UHFFFAOYSA-N
XLogP12.89
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
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
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
6-N-dibenzofuran-2-yl-10-N-dibenzothiophen-3-yl-6-N,10-N-diphenylnaphtho[2,1-b][1]benzofuran-6,10-diamine
CID 167208628
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
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
N-(3-dibenzofuran-3-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)dibenzofuran-1-amine
CID 164950019
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine?
The IUPAC name of 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine (CID 146573630) is 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine?
The canonical SMILES for 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine is c1ccc(N(c2ccccc2)c2ccc3oc4cccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c4c3c2)cc1.
What is the InChIKey of 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine?
The InChIKey is OZTCMDVWPJRTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2OS/c1-4-13-29(14-5-1)43(30-15-6-2-7-16-30)32-24-26-38-36(27-32)42-37(20-12-21-39(42)45-38)44(31-17-8-3-9-18-31)33-23-25-35-34-19-10-11-22-40(34)46-41(35)28-33/h1-28H.
What are the key properties of 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine?
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine has a molecular weight of 608.77 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine is sourced from PubChem (CID 146573630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).