9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene

C44H43Br — CID 158571367

IUPAC9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene
SMILESCCCc1ccc2c3c(cccc13)C(C)(C)c1cc(Br)ccc1-2.CCCc1ccc2c3c(cccc13)C(C)(C)c1ccccc1-2
InChIInChI=1S/C22H21Br.C22H22/c1-4-6-14-9-11-18-17-12-10-15(23)13-20(17)22(2,3)19-8-5-7-16(14)21(18)19;1-4-8-15-13-14-18-17-9-5-6-11-19(17)22(2,3)20-12-7-10-16(15)21(18)20/h5,7-13H,4,6H2,1-3H3;5-7,9-14H,4,8H2,1-3H3
InChIKeyHSCUTKVJFVUSAY-UHFFFAOYSA-N
MW651.73 g/mol
LogP12.96
Rot. Bonds4

About 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene

9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene (PubChem CID 158571367) has the molecular formula C44H43Br and a molecular weight of 651.73 g/mol. Its IUPAC name is 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene.

Molecular Properties

Compound Name9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene
PubChem CID158571367
Molecular FormulaC44H43Br
Molecular Weight651.73 g/mol
Exact Mass650.25
IUPAC Name9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene
SMILESCCCc1ccc2c3c(cccc13)C(C)(C)c1cc(Br)ccc1-2.CCCc1ccc2c3c(cccc13)C(C)(C)c1ccccc1-2
InChIInChI=1S/C22H21Br.C22H22/c1-4-6-14-9-11-18-17-12-10-15(23)13-20(17)22(2,3)19-8-5-7-16(14)21(18)19;1-4-8-15-13-14-18-17-9-5-6-11-19(17)22(2,3)20-12-7-10-16(15)21(18)20/h5,7-13H,4,6H2,1-3H3;5-7,9-14H,4,8H2,1-3H3
InChIKeyHSCUTKVJFVUSAY-UHFFFAOYSA-N
XLogP12.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.73
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
1-[3-(9,9-dimethylfluoren-2-yl)-2-methylphenyl]-10-propylphenanthrene
CID 144681180
7-bromo-10,10-dimethyl-14,21-dinaphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 87380668
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876
bromomethane;2,7-dibromo-9,9-dimethylfluorene;9,9-dimethylfluorene;9H-fluorene;molecular bromine
CID 159345620
2-(7-bromo-9,9-dimethylfluoren-2-yl)triphenylene
CID 171571856
3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 145144872
(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid
CID 175755674
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
3-bromo-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 89472048
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432

Frequently Asked Questions

What is the IUPAC name of 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene?
The IUPAC name of 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene (CID 158571367) is 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene.
What is the SMILES notation for 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene?
The canonical SMILES for 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene is CCCc1ccc2c3c(cccc13)C(C)(C)c1cc(Br)ccc1-2.CCCc1ccc2c3c(cccc13)C(C)(C)c1ccccc1-2.
What is the InChIKey of 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene?
The InChIKey is HSCUTKVJFVUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br.C22H22/c1-4-6-14-9-11-18-17-12-10-15(23)13-20(17)22(2,3)19-8-5-7-16(14)21(18)19;1-4-8-15-13-14-18-17-9-5-6-11-19(17)22(2,3)20-12-7-10-16(15)21(18)20/h5,7-13H,4,6H2,1-3H3;5-7,9-14H,4,8H2,1-3H3.
What are the key properties of 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene?
9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene has a molecular weight of 651.73 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7,7-dimethyl-3-propylbenzo[a]phenalene;7,7-dimethyl-3-propylbenzo[a]phenalene is sourced from PubChem (CID 158571367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).