6-propan-2-ylbenzo[a]anthracene

C21H18 — CID 90474215

IUPAC6-propan-2-ylbenzo[a]anthracene
SMILESCC(C)c1cc2ccccc2c2cc3ccccc3cc12
InChIInChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3
InChIKeyNQCBZBMGMJCOBP-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.27
Rot. Bonds1

About 6-propan-2-ylbenzo[a]anthracene

6-propan-2-ylbenzo[a]anthracene (PubChem CID 90474215) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 6-propan-2-ylbenzo[a]anthracene.

Molecular Properties

Compound Name6-propan-2-ylbenzo[a]anthracene
PubChem CID90474215
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name6-propan-2-ylbenzo[a]anthracene
SMILESCC(C)c1cc2ccccc2c2cc3ccccc3cc12
InChIInChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3
InChIKeyNQCBZBMGMJCOBP-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-propan-2-ylnaphthalene
CID 122693592
4,9-di(propan-2-yl)pyrene
CID 145027852
ethane;1-methyl-4-propan-2-ylanthracene
CID 144783014
(3-propan-2-ylnaphthalen-2-yl)methanol
CID 118520230
bis(1,3-di(propan-2-yl)naphthalene);1,4-di(propan-2-yl)naphthalene;2,6-di(propan-2-yl)naphthalene;2,7-di(propan-2-yl)naphthalene
CID 161209991
hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
butane;1-propan-2-ylnaphthalene
CID 157253186
9-(1-methoxyethyl)phenanthrene
CID 59800346
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
heptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4,6,8,10(28),11,13,15,17,19,21,23(27),24-tetradecaene;tetracene
CID 173170734
1-chloro-2-propan-2-ylnaphthalene
CID 59606760
1-propan-2-ylphenanthrene
CID 12628671

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-ylbenzo[a]anthracene?
The IUPAC name of 6-propan-2-ylbenzo[a]anthracene (CID 90474215) is 6-propan-2-ylbenzo[a]anthracene.
What is the SMILES notation for 6-propan-2-ylbenzo[a]anthracene?
The canonical SMILES for 6-propan-2-ylbenzo[a]anthracene is CC(C)c1cc2ccccc2c2cc3ccccc3cc12.
What is the InChIKey of 6-propan-2-ylbenzo[a]anthracene?
The InChIKey is NQCBZBMGMJCOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-14(2)19-13-17-9-5-6-10-18(17)20-11-15-7-3-4-8-16(15)12-21(19)20/h3-14H,1-2H3.
What are the key properties of 6-propan-2-ylbenzo[a]anthracene?
6-propan-2-ylbenzo[a]anthracene has a molecular weight of 270.38 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-ylbenzo[a]anthracene is sourced from PubChem (CID 90474215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).