1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene

C50H46Br4 — CID 23231817

IUPAC1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
SMILESC#Cc1cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H46Br4/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,28-29H2,2-11H3
InChIKeyHVCSCPZQUYRQCM-UHFFFAOYSA-N
MW966.53 g/mol
LogP14.53
Rot. Bonds4

About 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene

1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene (PubChem CID 23231817) has the molecular formula C50H46Br4 and a molecular weight of 966.53 g/mol. Its IUPAC name is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
PubChem CID23231817
Molecular FormulaC50H46Br4
Molecular Weight966.53 g/mol
Exact Mass962.03
IUPAC Name1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene
SMILESC#Cc1cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1
InChIInChI=1S/C50H46Br4/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,28-29H2,2-11H3
InChIKeyHVCSCPZQUYRQCM-UHFFFAOYSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.53
LogP ≤ 514.53
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 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The IUPAC name of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene (CID 23231817) is 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene is C#Cc1cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)cc(C#Cc2cc(Br)c(Cc3c(C)cc(C(C)(C)C)cc3C)c(Br)c2)c1.
What is the InChIKey of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
The InChIKey is HVCSCPZQUYRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46Br4/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,28-29H2,2-11H3.
What are the key properties of 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene?
1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene has a molecular weight of 966.53 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-5-[2-[3-[2-[3,5-dibromo-4-[(4-tert-butyl-2,6-dimethylphenyl)methyl]phenyl]ethynyl]-5-ethynylphenyl]ethynyl]benzene is sourced from PubChem (CID 23231817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).