4-tert-butyl-2-phenylbenzo[h]chromen-1-ium

C23H21O+ — CID 142492624

IUPAC4-tert-butyl-2-phenylbenzo[h]chromen-1-ium
SMILESCC(C)(C)c1cc(-c2ccccc2)[o+]c2c1ccc1ccccc12
InChIInChI=1S/C23H21O/c1-23(2,3)20-15-21(17-10-5-4-6-11-17)24-22-18-12-8-7-9-16(18)13-14-19(20)22/h4-15H,1-3H3/q+1
InChIKeyBWPKDIUHDPNPGD-UHFFFAOYSA-N
MW313.42 g/mol
LogP6.83
Rot. Bonds1

About 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium

4-tert-butyl-2-phenylbenzo[h]chromen-1-ium (PubChem CID 142492624) has the molecular formula C23H21O+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-phenylbenzo[h]chromen-1-ium
PubChem CID142492624
Molecular FormulaC23H21O+
Molecular Weight313.42 g/mol
Exact Mass313.16
IUPAC Name4-tert-butyl-2-phenylbenzo[h]chromen-1-ium
SMILESCC(C)(C)c1cc(-c2ccccc2)[o+]c2c1ccc1ccccc12
InChIInChI=1S/C23H21O/c1-23(2,3)20-15-21(17-10-5-4-6-11-17)24-22-18-12-8-7-9-16(18)13-14-19(20)22/h4-15H,1-3H3/q+1
InChIKeyBWPKDIUHDPNPGD-UHFFFAOYSA-N
XLogP6.83
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.42
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylbenzo[h]chromen-1-ium
CID 142492639
4-tert-butyl-2-phenylchromenylium
CID 142492656
10-tert-butyl-3-phenylphenanthrene
CID 164811784
4-ethoxy-2-(4-methoxyphenyl)benzo[h]chromen-1-ium chloride
CID 2849208
5-tert-butylchrysene
CID 140946805
9-tert-butyl-1-phenylphenanthrene
CID 166007758
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
6-methyl-2,4-diphenylbenzo[h]chromen-1-ium
CID 154717150
9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate
CID 164678347
1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate
CID 153489891
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
2-tert-butyl-1,4-diphenylnaphthalene
CID 10759331

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium?
The IUPAC name of 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium (CID 142492624) is 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium.
What is the SMILES notation for 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium?
The canonical SMILES for 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium is CC(C)(C)c1cc(-c2ccccc2)[o+]c2c1ccc1ccccc12.
What is the InChIKey of 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium?
The InChIKey is BWPKDIUHDPNPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O/c1-23(2,3)20-15-21(17-10-5-4-6-11-17)24-22-18-12-8-7-9-16(18)13-14-19(20)22/h4-15H,1-3H3/q+1.
What are the key properties of 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium?
4-tert-butyl-2-phenylbenzo[h]chromen-1-ium has a molecular weight of 313.42 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-phenylbenzo[h]chromen-1-ium is sourced from PubChem (CID 142492624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).