4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium

C28H21N2+ — CID 153279746

IUPAC4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium
SMILESC=C(C)n1c2ccccc2c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21
InChIInChI=1S/C28H20N2/c1-18(2)30-26-10-6-5-9-23(26)24-13-12-20(17-27(24)30)28-25-14-11-19-7-3-4-8-21(19)22(25)15-16-29-28/h3-17H,1H2,2H3/p+1
InChIKeyXZSZDKSVHUIOKH-UHFFFAOYSA-O
MW385.49 g/mol
LogP7.07
Rot. Bonds2

About 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium

4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium (PubChem CID 153279746) has the molecular formula C28H21N2+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium.

Molecular Properties

Compound Name4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium
PubChem CID153279746
Molecular FormulaC28H21N2+
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium
SMILESC=C(C)n1c2ccccc2c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21
InChIInChI=1S/C28H20N2/c1-18(2)30-26-10-6-5-9-23(26)24-13-12-20(17-27(24)30)28-25-14-11-19-7-3-4-8-21(19)22(25)15-16-29-28/h3-17H,1H2,2H3/p+1
InChIKeyXZSZDKSVHUIOKH-UHFFFAOYSA-O
XLogP7.07
TPSA19.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethylphenyl)benzo[f]isoquinolin-3-ium
CID 140929870
chrysene;2-methylprop-1-ene
CID 173244266
acetic acid;chrysene
CID 175201446
9-phenanthren-9-yl-2-(9-phenanthren-9-ylcarbazol-3-yl)carbazole
CID 134507293
CID 159550784
CID 159550784
9-naphthalen-1-yl-3-(3-phenanthren-3-ylphenyl)carbazole
CID 87171339
6-[9-[2-(2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)carbazol-9-yl]carbazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 155444186
ethene;picene
CID 175286520
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
8-methyl-1-[4-(2-methylpropyl)phenyl]naphtho[2,1-f]isoquinolin-2-ium
CID 123993981
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008

Frequently Asked Questions

What is the IUPAC name of 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium?
The IUPAC name of 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium (CID 153279746) is 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium.
What is the SMILES notation for 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium?
The canonical SMILES for 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium is C=C(C)n1c2ccccc2c2ccc(-c3[nH+]ccc4c3ccc3ccccc34)cc21.
What is the InChIKey of 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium?
The InChIKey is XZSZDKSVHUIOKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20N2/c1-18(2)30-26-10-6-5-9-23(26)24-13-12-20(17-27(24)30)28-25-14-11-19-7-3-4-8-21(19)22(25)15-16-29-28/h3-17H,1H2,2H3/p+1.
What are the key properties of 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium?
4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium has a molecular weight of 385.49 g/mol, XLogP of 7.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-prop-1-en-2-ylcarbazol-2-yl)benzo[f]isoquinolin-3-ium is sourced from PubChem (CID 153279746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).