4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene

C31H26Br2 — CID 67039976

IUPAC4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3ccccc3c2Br)C1C(C)(C)C1C(C)=Cc2c1cc1ccccc1c2Br
InChIInChI=1S/C31H26Br2/c1-17-13-25-23(15-19-9-5-7-11-21(19)29(25)32)27(17)31(3,4)28-18(2)14-26-24(28)16-20-10-6-8-12-22(20)30(26)33/h5-16,27-28H,1-4H3
InChIKeyQRJORKJPRLGDLH-UHFFFAOYSA-N
MW558.36 g/mol
LogP10.25
Rot. Bonds2

About 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene

4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene (PubChem CID 67039976) has the molecular formula C31H26Br2 and a molecular weight of 558.36 g/mol. Its IUPAC name is 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene
PubChem CID67039976
Molecular FormulaC31H26Br2
Molecular Weight558.36 g/mol
Exact Mass556.04
IUPAC Name4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene
SMILESCC1=Cc2c(cc3ccccc3c2Br)C1C(C)(C)C1C(C)=Cc2c1cc1ccccc1c2Br
InChIInChI=1S/C31H26Br2/c1-17-13-25-23(15-19-9-5-7-11-21(19)29(25)32)27(17)31(3,4)28-18(2)14-26-24(28)16-20-10-6-8-12-22(20)30(26)33/h5-16,27-28H,1-4H3
InChIKeyQRJORKJPRLGDLH-UHFFFAOYSA-N
XLogP10.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.36
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene (CID 67039976) is 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene is CC1=Cc2c(cc3ccccc3c2Br)C1C(C)(C)C1C(C)=Cc2c1cc1ccccc1c2Br.
What is the InChIKey of 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene?
The InChIKey is QRJORKJPRLGDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Br2/c1-17-13-25-23(15-19-9-5-7-11-21(19)29(25)32)27(17)31(3,4)28-18(2)14-26-24(28)16-20-10-6-8-12-22(20)30(26)33/h5-16,27-28H,1-4H3.
What are the key properties of 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene?
4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene has a molecular weight of 558.36 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(4-bromo-2-methyl-1H-cyclopenta[b]naphthalen-1-yl)propan-2-yl]-2-methyl-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 67039976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).