2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C52H41ClF6N6O5 — CID 160853541

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.NCc1cccc(C(F)(F)F)c1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H16F3N3O2.C16H9ClN2O2.C8H8F3N.C4H8O/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);1-4H,5,12H2;1-4H2
InChIKeySJONOWUDVLMOAE-UHFFFAOYSA-N
MW979.38 g/mol
LogP10.68
Rot. Bonds6

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 160853541) has the molecular formula C52H41ClF6N6O5 and a molecular weight of 979.38 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID160853541
Molecular FormulaC52H41ClF6N6O5
Molecular Weight979.38 g/mol
Exact Mass978.27
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.NCc1cccc(C(F)(F)F)c1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C24H16F3N3O2.C16H9ClN2O2.C8H8F3N.C4H8O/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);1-4H,5,12H2;1-4H2
InChIKeySJONOWUDVLMOAE-UHFFFAOYSA-N
XLogP10.68
TPSA172.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.38
LogP ≤ 510.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 160853541) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is C1CCOC1.NCc1cccc(C(F)(F)F)c1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is SJONOWUDVLMOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2.C16H9ClN2O2.C8H8F3N.C4H8O/c25-24(26,27)14-5-3-4-13(10-14)11-28-12-19-29-18-9-8-17-20(21(18)30-19)23(32)16-7-2-1-6-15(16)22(17)31;17-7-12-18-11-6-5-10-13(14(11)19-12)16(21)9-4-2-1-3-8(9)15(10)20;9-8(10,11)7-3-1-2-6(4-7)5-12;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);1-4H,5,12H2;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 979.38 g/mol, XLogP of 10.68, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;[3-(trifluoromethyl)phenyl]methanamine;2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 160853541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).