2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium

C99H83N9O+4 — CID 158611768

IUPAC2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium
SMILESCc1ccc(C2=CCCC2)cc1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2-c2ccccc2)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2C)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2occc2c1-c1cc2cc3ccccc3cc2c[n+]1C
InChIInChI=1S/C28H22N3.C25H23N2.C23H20N3.C23H18NO/c1-19-12-13-26-24(14-15-31(26)23-10-4-3-5-11-23)27(19)28-29-25-17-21-9-7-6-8-20(21)16-22(25)18-30(28)2;1-17-11-12-21(18-7-3-4-8-18)14-23(17)25-26-24-15-20-10-6-5-9-19(20)13-22(24)16-27(25)2;1-15-8-9-21-19(10-11-25(21)2)22(15)23-24-20-13-17-7-5-4-6-16(17)12-18(20)14-26(23)3;1-15-7-8-22-20(9-10-25-22)23(15)21-13-18-11-16-5-3-4-6-17(16)12-19(18)14-24(21)2/h3-18H,1-2H3;5-7,9-16H,3-4,8H2,1-2H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1
InChIKeyKEOKJXLXNTVPNX-UHFFFAOYSA-N
MW1414.81 g/mol
LogP22.11
Rot. Bonds6

About 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium

2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium (PubChem CID 158611768) has the molecular formula C99H83N9O+4 and a molecular weight of 1414.81 g/mol. Its IUPAC name is 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium.

Molecular Properties

Compound Name2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium
PubChem CID158611768
Molecular FormulaC99H83N9O+4
Molecular Weight1414.81 g/mol
Exact Mass1413.67
IUPAC Name2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium
SMILESCc1ccc(C2=CCCC2)cc1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2-c2ccccc2)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2C)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2occc2c1-c1cc2cc3ccccc3cc2c[n+]1C
InChIInChI=1S/C28H22N3.C25H23N2.C23H20N3.C23H18NO/c1-19-12-13-26-24(14-15-31(26)23-10-4-3-5-11-23)27(19)28-29-25-17-21-9-7-6-8-20(21)16-22(25)18-30(28)2;1-17-11-12-21(18-7-3-4-8-18)14-23(17)25-26-24-15-20-10-6-5-9-19(20)13-22(24)16-27(25)2;1-15-8-9-21-19(10-11-25(21)2)22(15)23-24-20-13-17-7-5-4-6-16(17)12-18(20)14-26(23)3;1-15-7-8-22-20(9-10-25-22)23(15)21-13-18-11-16-5-3-4-6-17(16)12-19(18)14-24(21)2/h3-18H,1-2H3;5-7,9-16H,3-4,8H2,1-2H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1
InChIKeyKEOKJXLXNTVPNX-UHFFFAOYSA-N
XLogP22.11
TPSA77.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.81
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium?
The IUPAC name of 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium (CID 158611768) is 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium.
What is the SMILES notation for 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium?
The canonical SMILES for 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium is Cc1ccc(C2=CCCC2)cc1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2-c2ccccc2)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2c(ccn2C)c1-c1nc2cc3ccccc3cc2c[n+]1C.Cc1ccc2occc2c1-c1cc2cc3ccccc3cc2c[n+]1C.
What is the InChIKey of 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium?
The InChIKey is KEOKJXLXNTVPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N3.C25H23N2.C23H20N3.C23H18NO/c1-19-12-13-26-24(14-15-31(26)23-10-4-3-5-11-23)27(19)28-29-25-17-21-9-7-6-8-20(21)16-22(25)18-30(28)2;1-17-11-12-21(18-7-3-4-8-18)14-23(17)25-26-24-15-20-10-6-5-9-19(20)13-22(24)16-27(25)2;1-15-8-9-21-19(10-11-25(21)2)22(15)23-24-20-13-17-7-5-4-6-16(17)12-18(20)14-26(23)3;1-15-7-8-22-20(9-10-25-22)23(15)21-13-18-11-16-5-3-4-6-17(16)12-19(18)14-24(21)2/h3-18H,1-2H3;5-7,9-16H,3-4,8H2,1-2H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1.
What are the key properties of 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium?
2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium has a molecular weight of 1414.81 g/mol, XLogP of 22.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopenten-1-yl)-2-methylphenyl]-3-methylbenzo[g]quinazolin-3-ium;2-(1,5-dimethylindol-4-yl)-3-methylbenzo[g]quinazolin-3-ium;2-methyl-3-(5-methyl-1-benzofuran-4-yl)benzo[g]isoquinolin-2-ium;3-methyl-2-(5-methyl-1-phenylindol-4-yl)benzo[g]quinazolin-3-ium is sourced from PubChem (CID 158611768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).