1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one

C116H79F3N6O6 — CID 157304985

IUPAC1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
SMILESCOc1ccc(N2C(=O)c3cccc4c(-c5ccccc5)ccc2c34)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1Cc1ccccc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccc(C(F)(F)F)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccccc4)ccc1c23
InChIInChI=1S/C24H14F3NO.C24H17NO2.C24H17NO.C23H15NO.C21H16N2O/c25-24(26,27)16-9-11-17(12-10-16)28-21-14-13-18(15-5-2-1-3-6-15)19-7-4-8-20(22(19)21)23(28)29;1-27-18-12-10-17(11-13-18)25-22-15-14-19(16-6-3-2-4-7-16)20-8-5-9-21(23(20)22)24(25)26;26-24-21-13-7-12-20-19(18-10-5-2-6-11-18)14-15-22(23(20)21)25(24)16-17-8-3-1-4-9-17;25-23-20-13-7-12-19-18(16-8-3-1-4-9-16)14-15-21(22(19)20)24(23)17-10-5-2-6-11-17;1-22-13-6-14-23-19-12-11-16(15-7-3-2-4-8-15)17-9-5-10-18(20(17)19)21(23)24/h1-14H;2-15H,1H3;1-15H,16H2;1-15H;2-5,7-12H,6,13-14H2
InChIKeyBCIVHJIXMQOPRD-UHFFFAOYSA-N
MW1709.94 g/mol
LogP28.87
Rot. Bonds14

About 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one

1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one (PubChem CID 157304985) has the molecular formula C116H79F3N6O6 and a molecular weight of 1709.94 g/mol. Its IUPAC name is 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
PubChem CID157304985
Molecular FormulaC116H79F3N6O6
Molecular Weight1709.94 g/mol
Exact Mass1708.60
IUPAC Name1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one
SMILESCOc1ccc(N2C(=O)c3cccc4c(-c5ccccc5)ccc2c34)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1Cc1ccccc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccc(C(F)(F)F)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccccc4)ccc1c23
InChIInChI=1S/C24H14F3NO.C24H17NO2.C24H17NO.C23H15NO.C21H16N2O/c25-24(26,27)16-9-11-17(12-10-16)28-21-14-13-18(15-5-2-1-3-6-15)19-7-4-8-20(22(19)21)23(28)29;1-27-18-12-10-17(11-13-18)25-22-15-14-19(16-6-3-2-4-7-16)20-8-5-9-21(23(20)22)24(25)26;26-24-21-13-7-12-20-19(18-10-5-2-6-11-18)14-15-22(23(20)21)25(24)16-17-8-3-1-4-9-17;25-23-20-13-7-12-19-18(16-8-3-1-4-9-16)14-15-21(22(19)20)24(23)17-10-5-2-6-11-17;1-22-13-6-14-23-19-12-11-16(15-7-3-2-4-8-15)17-9-5-10-18(20(17)19)21(23)24/h1-14H;2-15H,1H3;1-15H,16H2;1-15H;2-5,7-12H,6,13-14H2
InChIKeyBCIVHJIXMQOPRD-UHFFFAOYSA-N
XLogP28.87
TPSA115.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001709.94
LogP ≤ 528.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The IUPAC name of 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one (CID 157304985) is 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one is COc1ccc(N2C(=O)c3cccc4c(-c5ccccc5)ccc2c34)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1Cc1ccccc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccc(C(F)(F)F)cc1.O=C1c2cccc3c(-c4ccccc4)ccc(c23)N1c1ccccc1.[C-]#[N+]CCCN1C(=O)c2cccc3c(-c4ccccc4)ccc1c23.
What is the InChIKey of 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
The InChIKey is BCIVHJIXMQOPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO.C24H17NO2.C24H17NO.C23H15NO.C21H16N2O/c25-24(26,27)16-9-11-17(12-10-16)28-21-14-13-18(15-5-2-1-3-6-15)19-7-4-8-20(22(19)21)23(28)29;1-27-18-12-10-17(11-13-18)25-22-15-14-19(16-6-3-2-4-7-16)20-8-5-9-21(23(20)22)24(25)26;26-24-21-13-7-12-20-19(18-10-5-2-6-11-18)14-15-22(23(20)21)25(24)16-17-8-3-1-4-9-17;25-23-20-13-7-12-19-18(16-8-3-1-4-9-16)14-15-21(22(19)20)24(23)17-10-5-2-6-11-17;1-22-13-6-14-23-19-12-11-16(15-7-3-2-4-8-15)17-9-5-10-18(20(17)19)21(23)24/h1-14H;2-15H,1H3;1-15H,16H2;1-15H;2-5,7-12H,6,13-14H2.
What are the key properties of 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one?
1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one has a molecular weight of 1709.94 g/mol, XLogP of 28.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-phenylbenzo[cd]indol-2-one;1,6-diphenylbenzo[cd]indol-2-one;1-(3-isocyanopropyl)-6-phenylbenzo[cd]indol-2-one;1-(4-methoxyphenyl)-6-phenylbenzo[cd]indol-2-one;6-phenyl-1-[4-(trifluoromethyl)phenyl]benzo[cd]indol-2-one is sourced from PubChem (CID 157304985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).