CID 159404134

C38H38BBr3N4O5S6 — CID 159404134

IUPAC—
SMILESC.S.S=S.S=S=S.[C-]#[N+]c1ccc(C)c(Br)c1.[C-]#[N+]c1ccc(CO)c(Br)c1.[C-]#[N+]c1ccc(COC2CCCCO2)c(Br)c1.[C-]#[N+]c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H14BrNO2.C8H6BNO2.C8H6BrNO.C8H6BrN.CH4.S3.S2.H2S/c1-15-11-6-5-10(12(14)8-11)9-17-13-4-2-3-7-16-13;1-10-7-3-2-6-5-12-9(11)8(6)4-7;1-10-7-3-2-6(5-11)8(9)4-7;1-6-3-4-7(10-2)5-8(6)9;;1-3-2;1-2;/h5-6,8,13H,2-4,7,9H2;2-4,11H,5H2;2-4,11H,5H2;3-5H,1H3;1H4;;;1H2
InChIKeyLNSRSSHGEYVVQN-UHFFFAOYSA-N
MW1073.67 g/mol
LogP11.04
Rot. Bonds4

About CID 159404134

CID 159404134 (PubChem CID 159404134) has the molecular formula C38H38BBr3N4O5S6 and a molecular weight of 1073.67 g/mol.

Molecular Properties

Compound NameCID 159404134
PubChem CID159404134
Molecular FormulaC38H38BBr3N4O5S6
Molecular Weight1073.67 g/mol
Exact Mass1069.88
IUPAC Name—
SMILESC.S.S=S.S=S=S.[C-]#[N+]c1ccc(C)c(Br)c1.[C-]#[N+]c1ccc(CO)c(Br)c1.[C-]#[N+]c1ccc(COC2CCCCO2)c(Br)c1.[C-]#[N+]c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C13H14BrNO2.C8H6BNO2.C8H6BrNO.C8H6BrN.CH4.S3.S2.H2S/c1-15-11-6-5-10(12(14)8-11)9-17-13-4-2-3-7-16-13;1-10-7-3-2-6-5-12-9(11)8(6)4-7;1-10-7-3-2-6(5-11)8(9)4-7;1-6-3-4-7(10-2)5-8(6)9;;1-3-2;1-2;/h5-6,8,13H,2-4,7,9H2;2-4,11H,5H2;2-4,11H,5H2;3-5H,1H3;1H4;;;1H2
InChIKeyLNSRSSHGEYVVQN-UHFFFAOYSA-N
XLogP11.04
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.67
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 71233408
2-[(4-bromo-2-ethylphenyl)methoxy]oxane
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(2S)-2-[(4-bromophenyl)methoxy]oxane
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4-methyl-2-(oxan-2-yloxymethyl)benzenethiol
CID 19776911
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
3-methyl-N-[4-[2-[4-[2-[4-[N-[3-methyl-4-(oxan-2-yloxymethyl)phenyl]-4-(oxan-2-yloxymethyl)anilino]phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]-4-(oxan-2-yloxymethyl)-N-[4-(oxan-2-yloxymethyl)phenyl]aniline
CID 88530792
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937

Frequently Asked Questions

What is the IUPAC name of CID 159404134?
The IUPAC name of CID 159404134 (CID 159404134) is not available.
What is the SMILES notation for CID 159404134?
The canonical SMILES for CID 159404134 is C.S.S=S.S=S=S.[C-]#[N+]c1ccc(C)c(Br)c1.[C-]#[N+]c1ccc(CO)c(Br)c1.[C-]#[N+]c1ccc(COC2CCCCO2)c(Br)c1.[C-]#[N+]c1ccc2c(c1)B(O)OC2.
What is the InChIKey of CID 159404134?
The InChIKey is LNSRSSHGEYVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2.C8H6BNO2.C8H6BrNO.C8H6BrN.CH4.S3.S2.H2S/c1-15-11-6-5-10(12(14)8-11)9-17-13-4-2-3-7-16-13;1-10-7-3-2-6-5-12-9(11)8(6)4-7;1-10-7-3-2-6(5-11)8(9)4-7;1-6-3-4-7(10-2)5-8(6)9;;1-3-2;1-2;/h5-6,8,13H,2-4,7,9H2;2-4,11H,5H2;2-4,11H,5H2;3-5H,1H3;1H4;;;1H2.
What are the key properties of CID 159404134?
CID 159404134 has a molecular weight of 1073.67 g/mol, XLogP of 11.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159404134 is sourced from PubChem (CID 159404134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).