bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)

C108H108Br4 — CID 159758538

IUPACbromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
SMILESCBr.CBr.CBr.CBr.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1
InChIInChI=1S/2C34H32.4C9H8.4CH3Br/c2*1-5-13-27(14-6-1)31-21-32(28-15-7-2-8-16-28)24-33(22-31,29-17-9-3-10-18-29)26-34(23-31,25-32)30-19-11-4-12-20-30;4*1-2-6-9-7-4-3-5-8-9;4*1-2/h2*1-20H,21-26H2;4*3-5,7-8H,1H3;4*1H3
InChIKeyNEORDGVTJPRKHS-UHFFFAOYSA-N
MW1725.67 g/mol
LogP28.52
Rot. Bonds8

About bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)

bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane) (PubChem CID 159758538) has the molecular formula C108H108Br4 and a molecular weight of 1725.67 g/mol. Its IUPAC name is bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane).

Molecular Properties

Compound Namebromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
PubChem CID159758538
Molecular FormulaC108H108Br4
Molecular Weight1725.67 g/mol
Exact Mass1720.52
IUPAC Namebromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)
SMILESCBr.CBr.CBr.CBr.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1
InChIInChI=1S/2C34H32.4C9H8.4CH3Br/c2*1-5-13-27(14-6-1)31-21-32(28-15-7-2-8-16-28)24-33(22-31,29-17-9-3-10-18-29)26-34(23-31,25-32)30-19-11-4-12-20-30;4*1-2-6-9-7-4-3-5-8-9;4*1-2/h2*1-20H,21-26H2;4*3-5,7-8H,1H3;4*1H3
InChIKeyNEORDGVTJPRKHS-UHFFFAOYSA-N
XLogP28.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001725.67
LogP ≤ 528.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

prop-1-ynylbenzene
CID 142310164
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
CID 158134205
1-methyl-3,5,7-triphenyladamantane
CID 20728636
but-2-yne;bis(prop-1-yne);prop-1-ynylbenzene
CID 167573718
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91607147
2,2-dimethylpropan-1-amine;ethane;prop-1-ynylbenzene
CID 143509882
nona-1,3,5,7-tetraynylbenzene
CID 102149270
prop-1-yne;prop-1-ynylbenzene;toluene
CID 91009204
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
CID 134981564
CID 134981564
2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)propan-2-ol
CID 15579859

Frequently Asked Questions

What is the IUPAC name of bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)?
The IUPAC name of bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane) (CID 159758538) is bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane).
What is the SMILES notation for bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)?
The canonical SMILES for bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane) is CBr.CBr.CBr.CBr.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.CC#Cc1ccccc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.c1ccc(C23CC4(c5ccccc5)CC(c5ccccc5)(C2)CC(c2ccccc2)(C3)C4)cc1.
What is the InChIKey of bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)?
The InChIKey is NEORDGVTJPRKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H32.4C9H8.4CH3Br/c2*1-5-13-27(14-6-1)31-21-32(28-15-7-2-8-16-28)24-33(22-31,29-17-9-3-10-18-29)26-34(23-31,25-32)30-19-11-4-12-20-30;4*1-2-6-9-7-4-3-5-8-9;4*1-2/h2*1-20H,21-26H2;4*3-5,7-8H,1H3;4*1H3.
What are the key properties of bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane)?
bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane) has a molecular weight of 1725.67 g/mol, XLogP of 28.52, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;tetrakis(prop-1-ynylbenzene);bis(1,3,5,7-tetraphenyladamantane) is sourced from PubChem (CID 159758538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).