CID 11309108

C50H42Br4 — CID 11309108

IUPAC—
SMILESC#Cc1cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H42Br4/c1-12-34-21-35(13-15-37-24-45(51)43(46(52)25-37)28-41-30(2)17-39(18-31(41)3)49(6,7)8)23-36(22-34)14-16-38-26-47(53)44(48(54)27-38)29-42-32(4)19-40(20-33(42)5)50(9,10)11/h1,17-27H,2-11H3
InChIKeyZQVHTSUEEOSBLJ-UHFFFAOYSA-N
MW962.50 g/mol
LogP14.30
Rot. Bonds4

About CID 11309108

CID 11309108 (PubChem CID 11309108) has the molecular formula C50H42Br4 and a molecular weight of 962.50 g/mol.

Molecular Properties

Compound NameCID 11309108
PubChem CID11309108
Molecular FormulaC50H42Br4
Molecular Weight962.50 g/mol
Exact Mass958.00
IUPAC Name—
SMILESC#Cc1cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H42Br4/c1-12-34-21-35(13-15-37-24-45(51)43(46(52)25-37)28-41-30(2)17-39(18-31(41)3)49(6,7)8)23-36(22-34)14-16-38-26-47(53)44(48(54)27-38)29-42-32(4)19-40(20-33(42)5)50(9,10)11/h1,17-27H,2-11H3
InChIKeyZQVHTSUEEOSBLJ-UHFFFAOYSA-N
XLogP14.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.50
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11309108?
The IUPAC name of CID 11309108 (CID 11309108) is not available.
What is the SMILES notation for CID 11309108?
The canonical SMILES for CID 11309108 is C#Cc1cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c([C]c3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1.
What is the InChIKey of CID 11309108?
The InChIKey is ZQVHTSUEEOSBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42Br4/c1-12-34-21-35(13-15-37-24-45(51)43(46(52)25-37)28-41-30(2)17-39(18-31(41)3)49(6,7)8)23-36(22-34)14-16-38-26-47(53)44(48(54)27-38)29-42-32(4)19-40(20-33(42)5)50(9,10)11/h1,17-27H,2-11H3.
What are the key properties of CID 11309108?
CID 11309108 has a molecular weight of 962.50 g/mol, XLogP of 14.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11309108 is sourced from PubChem (CID 11309108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).