1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane

C34H32Br8 — CID 87907670

IUPAC1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
SMILESBrC1C=CC=CC1(Br)C12CC3(C4(Br)C=CC=CC4Br)CC(C4(Br)C=CC=CC4Br)(C1)CC(C1(Br)C=CC=CC1Br)(C2)C3
InChIInChI=1S/C34H32Br8/c35-23-9-1-5-13-31(23,39)27-17-28(32(40)14-6-2-10-24(32)36)20-29(18-27,33(41)15-7-3-11-25(33)37)22-30(19-27,21-28)34(42)16-8-4-12-26(34)38/h1-16,23-26H,17-22H2
InChIKeyVUPDTIHSHIIONT-UHFFFAOYSA-N
MW1079.86 g/mol
LogP12.41
Rot. Bonds4

About 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane

1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane (PubChem CID 87907670) has the molecular formula C34H32Br8 and a molecular weight of 1079.86 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane.

Molecular Properties

Compound Name1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
PubChem CID87907670
Molecular FormulaC34H32Br8
Molecular Weight1079.86 g/mol
Exact Mass1071.60
IUPAC Name1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
SMILESBrC1C=CC=CC1(Br)C12CC3(C4(Br)C=CC=CC4Br)CC(C4(Br)C=CC=CC4Br)(C1)CC(C1(Br)C=CC=CC1Br)(C2)C3
InChIInChI=1S/C34H32Br8/c35-23-9-1-5-13-31(23,39)27-17-28(32(40)14-6-2-10-24(32)36)20-29(18-27,33(41)15-7-3-11-25(33)37)22-30(19-27,21-28)34(42)16-8-4-12-26(34)38/h1-16,23-26H,17-22H2
InChIKeyVUPDTIHSHIIONT-UHFFFAOYSA-N
XLogP12.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.86
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804
5,6-dibromo-5-nitrosocyclohexa-1,3-diene
CID 87551950
6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene
CID 169228146
6-bromo-6-iodocyclohexa-2,4-dien-1-ol
CID 154174445
6-amino-6-bromocyclohexa-2,4-dien-1-ol
CID 68848046
(1R,2R)-1-methylcyclohexa-3,5-diene-1,2-diol
CID 11622337
1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile
CID 155672936
7a-bromo-3aH-1,3-benzodioxole
CID 68820295
(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide
CID 174419119
5,5-dibromocyclopenta-1,3-diene
CID 67503363
1-bromo-6-ethylcyclohexa-2,4-dien-1-ol
CID 174381773
3,4-dibromocyclobutene
CID 542850

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane?
The IUPAC name of 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane (CID 87907670) is 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane.
What is the SMILES notation for 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane?
The canonical SMILES for 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane is BrC1C=CC=CC1(Br)C12CC3(C4(Br)C=CC=CC4Br)CC(C4(Br)C=CC=CC4Br)(C1)CC(C1(Br)C=CC=CC1Br)(C2)C3.
What is the InChIKey of 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane?
The InChIKey is VUPDTIHSHIIONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Br8/c35-23-9-1-5-13-31(23,39)27-17-28(32(40)14-6-2-10-24(32)36)20-29(18-27,33(41)15-7-3-11-25(33)37)22-30(19-27,21-28)34(42)16-8-4-12-26(34)38/h1-16,23-26H,17-22H2.
What are the key properties of 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane?
1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane has a molecular weight of 1079.86 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane is sourced from PubChem (CID 87907670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).