2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C54H44ClF6N5O5 — CID 159853962

IUPAC2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.CCCc1ccc(C(F)(F)F)cc1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C24H16F3N3O2.C16H9ClN2O2.C10H11F3.C4H8O/c25-24(26,27)14-7-5-13(6-8-14)11-28-12-19-29-18-10-9-17-20(21(18)30-19)23(32)16-4-2-1-3-15(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;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);4-7H,2-3H2,1H3;1-4H2
InChIKeyNQHDMHUBZGTWBC-UHFFFAOYSA-N
MW992.42 g/mol
LogP12.18
Rot. Bonds7

About 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 159853962) has the molecular formula C54H44ClF6N5O5 and a molecular weight of 992.42 g/mol. Its IUPAC name is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID159853962
Molecular FormulaC54H44ClF6N5O5
Molecular Weight992.42 g/mol
Exact Mass991.29
IUPAC Name2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESC1CCOC1.CCCc1ccc(C(F)(F)F)cc1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3ccc(C(F)(F)F)cc3)nc21
InChIInChI=1S/C24H16F3N3O2.C16H9ClN2O2.C10H11F3.C4H8O/c25-24(26,27)14-7-5-13(6-8-14)11-28-12-19-29-18-10-9-17-20(21(18)30-19)23(32)16-4-2-1-3-15(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;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);4-7H,2-3H2,1H3;1-4H2
InChIKeyNQHDMHUBZGTWBC-UHFFFAOYSA-N
XLogP12.18
TPSA146.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.42
LogP ≤ 512.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 159853962) is 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is C1CCOC1.CCCc1ccc(C(F)(F)F)cc1.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CCl)nc21.O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(CNCc3ccc(C(F)(F)F)cc3)nc21.
What is the InChIKey of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is NQHDMHUBZGTWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2.C16H9ClN2O2.C10H11F3.C4H8O/c25-24(26,27)14-7-5-13(6-8-14)11-28-12-19-29-18-10-9-17-20(21(18)30-19)23(32)16-4-2-1-3-15(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;1-2-3-8-4-6-9(7-5-8)10(11,12)13;1-2-4-5-3-1/h1-10,28H,11-12H2,(H,29,30);1-6H,7H2,(H,18,19);4-7H,2-3H2,1H3;1-4H2.
What are the key properties of 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(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;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 992.42 g/mol, XLogP of 12.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane;1-propyl-4-(trifluoromethyl)benzene;2-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 159853962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).