CID 136828174

C51H71BBr — CID 136828174

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c([B]Br)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1
InChIInChI=1S/C51H71BBr/c1-27(2)36-19-40(30(7)8)48(41(20-36)31(9)10)39-25-46(49-42(32(11)12)21-37(28(3)4)22-43(49)33(13)14)51(52-53)47(26-39)50-44(34(15)16)23-38(29(5)6)24-45(50)35(17)18/h19-35H,1-18H3
InChIKeyQOOSPBTULCKUGH-UHFFFAOYSA-N
MW774.84 g/mol
LogP16.44
Rot. Bonds13

About CID 136828174

CID 136828174 (PubChem CID 136828174) has the molecular formula C51H71BBr and a molecular weight of 774.84 g/mol.

Molecular Properties

Compound NameCID 136828174
PubChem CID136828174
Molecular FormulaC51H71BBr
Molecular Weight774.84 g/mol
Exact Mass773.48
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c([B]Br)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1
InChIInChI=1S/C51H71BBr/c1-27(2)36-19-40(30(7)8)48(41(20-36)31(9)10)39-25-46(49-42(32(11)12)21-37(28(3)4)22-43(49)33(13)14)51(52-53)47(26-39)50-44(34(15)16)23-38(29(5)6)24-45(50)35(17)18/h19-35H,1-18H3
InChIKeyQOOSPBTULCKUGH-UHFFFAOYSA-N
XLogP16.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.84
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 136828174?
The IUPAC name of CID 136828174 (CID 136828174) is not available.
What is the SMILES notation for CID 136828174?
The canonical SMILES for CID 136828174 is CC(C)c1cc(C(C)C)c(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c([B]Br)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2)c(C(C)C)c1.
What is the InChIKey of CID 136828174?
The InChIKey is QOOSPBTULCKUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71BBr/c1-27(2)36-19-40(30(7)8)48(41(20-36)31(9)10)39-25-46(49-42(32(11)12)21-37(28(3)4)22-43(49)33(13)14)51(52-53)47(26-39)50-44(34(15)16)23-38(29(5)6)24-45(50)35(17)18/h19-35H,1-18H3.
What are the key properties of CID 136828174?
CID 136828174 has a molecular weight of 774.84 g/mol, XLogP of 16.44, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136828174 is sourced from PubChem (CID 136828174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).