CID 174025075

C42H18B10N2S2 — CID 174025075

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2cccc(N(c4ccccc4)c4c([B])c([B])c([B])c([B])c4[B])c23)c([B])c1[B]
InChIInChI=1S/C42H18B10N2S2/c43-30-32(45)36(49)40(37(50)33(30)46)53(19-8-2-1-3-9-19)24-12-7-15-28-29(24)22-11-6-13-25(42(22)56-28)54(41-38(51)34(47)31(44)35(48)39(41)52)20-16-17-27-23(18-20)21-10-4-5-14-26(21)55-27/h1-18H
InChIKeyHZOIXQWHNGZJET-UHFFFAOYSA-N
MW722.87 g/mol
LogP1.30
Rot. Bonds6

About CID 174025075

CID 174025075 (PubChem CID 174025075) has the molecular formula C42H18B10N2S2 and a molecular weight of 722.87 g/mol.

Molecular Properties

Compound NameCID 174025075
PubChem CID174025075
Molecular FormulaC42H18B10N2S2
Molecular Weight722.87 g/mol
Exact Mass724.18
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2cccc(N(c4ccccc4)c4c([B])c([B])c([B])c([B])c4[B])c23)c([B])c1[B]
InChIInChI=1S/C42H18B10N2S2/c43-30-32(45)36(49)40(37(50)33(30)46)53(19-8-2-1-3-9-19)24-12-7-15-28-29(24)22-11-6-13-25(42(22)56-28)54(41-38(51)34(47)31(44)35(48)39(41)52)20-16-17-27-23(18-20)21-10-4-5-14-26(21)55-27/h1-18H
InChIKeyHZOIXQWHNGZJET-UHFFFAOYSA-N
XLogP1.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.87
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-2-yl]dibenzothiophene-1,3-diamine;1-N,1-N,3-N-triphenyl-3-N-[9-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine;1-N,3-N,3-N-triphenyl-1-N-[8-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 163676818
1-N,1-N,3-N-triphenyl-3-N-[8-(N-phenylanilino)dibenzothiophen-4-yl]dibenzothiophene-1,3-diamine
CID 146550689
2-N-dibenzothiophen-2-yl-7-N-naphthalen-1-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;8-N-dibenzothiophen-2-yl-1-N,1-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 161330703
1-N,1-N,3-N-triphenyl-3-N-[6-(N-phenylanilino)dibenzothiophen-1-yl]dibenzothiophene-1,3-diamine
CID 146550696
6-N-(4-chlorodibenzothiophen-1-yl)-2-N,2-N,6-N-triphenyldibenzothiophene-2,6-diamine
CID 146551054
3-N-[4-(N-[8-[3-(N-[3-(N-[4-(N-dibenzothiophen-4-ylanilino)phenyl]anilino)phenyl]anilino)phenyl]dibenzothiophen-2-yl]anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 163460336
N-dibenzothiophen-2-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine;N-dibenzothiophen-4-yl-N-[4-(3,5-diphenylphenyl)phenyl]dibenzothiophen-4-amine
CID 160550206
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)dibenzothiophen-4-amine
CID 164962758
7-N-dibenzothiophen-1-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-4-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;7-N-phenanthren-2-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 159620715
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351
N-(3-chlorophenyl)-N-phenyldibenzothiophen-4-amine
CID 134198312

Frequently Asked Questions

What is the IUPAC name of CID 174025075?
The IUPAC name of CID 174025075 (CID 174025075) is not available.
What is the SMILES notation for CID 174025075?
The canonical SMILES for CID 174025075 is [B]c1c([B])c([B])c(N(c2ccc3sc4ccccc4c3c2)c2cccc3c2sc2cccc(N(c4ccccc4)c4c([B])c([B])c([B])c([B])c4[B])c23)c([B])c1[B].
What is the InChIKey of CID 174025075?
The InChIKey is HZOIXQWHNGZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18B10N2S2/c43-30-32(45)36(49)40(37(50)33(30)46)53(19-8-2-1-3-9-19)24-12-7-15-28-29(24)22-11-6-13-25(42(22)56-28)54(41-38(51)34(47)31(44)35(48)39(41)52)20-16-17-27-23(18-20)21-10-4-5-14-26(21)55-27/h1-18H.
What are the key properties of CID 174025075?
CID 174025075 has a molecular weight of 722.87 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174025075 is sourced from PubChem (CID 174025075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).