1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline

C28H19F3N2O2 — CID 174778739

IUPAC1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline
SMILESO=[N+]([O-])c1nc(-c2cc3c(C(F)(F)F)cccc3c3ccc4c(c23)CCCC4)cc2ccccc12
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-5-10-20-21-13-12-16-6-1-3-8-18(16)26(21)23(15-22(20)24)25-14-17-7-2-4-9-19(17)27(32-25)33(34)35/h2,4-5,7,9-15H,1,3,6,8H2
InChIKeyUSABEDGMKSMVRN-UHFFFAOYSA-N
MW472.47 g/mol
LogP8.01
Rot. Bonds2

About 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline

1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline (PubChem CID 174778739) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline.

Molecular Properties

Compound Name1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline
PubChem CID174778739
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline
SMILESO=[N+]([O-])c1nc(-c2cc3c(C(F)(F)F)cccc3c3ccc4c(c23)CCCC4)cc2ccccc12
InChIInChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-5-10-20-21-13-12-16-6-1-3-8-18(16)26(21)23(15-22(20)24)25-14-17-7-2-4-9-19(17)27(32-25)33(34)35/h2,4-5,7,9-15H,1,3,6,8H2
InChIKeyUSABEDGMKSMVRN-UHFFFAOYSA-N
XLogP8.01
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline?
The IUPAC name of 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline (CID 174778739) is 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline.
What is the SMILES notation for 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline?
The canonical SMILES for 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline is O=[N+]([O-])c1nc(-c2cc3c(C(F)(F)F)cccc3c3ccc4c(c23)CCCC4)cc2ccccc12.
What is the InChIKey of 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline?
The InChIKey is USABEDGMKSMVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c29-28(30,31)24-11-5-10-20-21-13-12-16-6-1-3-8-18(16)26(21)23(15-22(20)24)25-14-17-7-2-4-9-19(17)27(32-25)33(34)35/h2,4-5,7,9-15H,1,3,6,8H2.
What are the key properties of 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline?
1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline has a molecular weight of 472.47 g/mol, XLogP of 8.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-[7-(trifluoromethyl)-1,2,3,4-tetrahydrochrysen-5-yl]isoquinoline is sourced from PubChem (CID 174778739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).