CID 11194215

C69H60Br6 — CID 11194215

IUPAC—
SMILESCc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C69H60Br6/c1-40-22-52(67(7,8)9)23-41(2)55(40)37-58-61(70)31-49(32-62(58)71)19-16-46-28-47(17-20-50-33-63(72)59(64(73)34-50)38-56-42(3)24-53(25-43(56)4)68(10,11)12)30-48(29-46)18-21-51-35-65(74)60(66(75)36-51)39-57-44(5)26-54(27-45(57)6)69(13,14)15/h22-36H,1-15H3
InChIKeyDGLRAOTXTJFFQW-UHFFFAOYSA-N
MW1368.66 g/mol
LogP20.64
Rot. Bonds6

About CID 11194215

CID 11194215 (PubChem CID 11194215) has the molecular formula C69H60Br6 and a molecular weight of 1368.66 g/mol.

Molecular Properties

Compound NameCID 11194215
PubChem CID11194215
Molecular FormulaC69H60Br6
Molecular Weight1368.66 g/mol
Exact Mass1361.98
IUPAC Name—
SMILESCc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br
InChIInChI=1S/C69H60Br6/c1-40-22-52(67(7,8)9)23-41(2)55(40)37-58-61(70)31-49(32-62(58)71)19-16-46-28-47(17-20-50-33-63(72)59(64(73)34-50)38-56-42(3)24-53(25-43(56)4)68(10,11)12)30-48(29-46)18-21-51-35-65(74)60(66(75)36-51)39-57-44(5)26-54(27-45(57)6)69(13,14)15/h22-36H,1-15H3
InChIKeyDGLRAOTXTJFFQW-UHFFFAOYSA-N
XLogP20.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.66
LogP ≤ 520.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11194215?
The IUPAC name of CID 11194215 (CID 11194215) is not available.
What is the SMILES notation for CID 11194215?
The canonical SMILES for CID 11194215 is Cc1cc(C(C)(C)C)cc(C)c1[C]c1c(Br)cc(C#Cc2cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)cc(C#Cc3cc(Br)c([C]c4c(C)cc(C(C)(C)C)cc4C)c(Br)c3)c2)cc1Br.
What is the InChIKey of CID 11194215?
The InChIKey is DGLRAOTXTJFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60Br6/c1-40-22-52(67(7,8)9)23-41(2)55(40)37-58-61(70)31-49(32-62(58)71)19-16-46-28-47(17-20-50-33-63(72)59(64(73)34-50)38-56-42(3)24-53(25-43(56)4)68(10,11)12)30-48(29-46)18-21-51-35-65(74)60(66(75)36-51)39-57-44(5)26-54(27-45(57)6)69(13,14)15/h22-36H,1-15H3.
What are the key properties of CID 11194215?
CID 11194215 has a molecular weight of 1368.66 g/mol, XLogP of 20.64, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11194215 is sourced from PubChem (CID 11194215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).