3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene

C39H29N3O5 — CID 174783250

IUPAC3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene
SMILESO=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C25H19N3O5.C14H10/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29);1-10H
InChIKeyUMVJYEGDQSUDIL-UHFFFAOYSA-N
MW619.68 g/mol
LogP9.61
Rot. Bonds4

About 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene

3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene (PubChem CID 174783250) has the molecular formula C39H29N3O5 and a molecular weight of 619.68 g/mol. Its IUPAC name is 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene.

Molecular Properties

Compound Name3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene
PubChem CID174783250
Molecular FormulaC39H29N3O5
Molecular Weight619.68 g/mol
Exact Mass619.21
IUPAC Name3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene
SMILESO=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C25H19N3O5.C14H10/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29);1-10H
InChIKeyUMVJYEGDQSUDIL-UHFFFAOYSA-N
XLogP9.61
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene?
The IUPAC name of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene (CID 174783250) is 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene.
What is the SMILES notation for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene?
The canonical SMILES for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene is O=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene?
The InChIKey is UMVJYEGDQSUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5.C14H10/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29);1-10H.
What are the key properties of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene?
3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene has a molecular weight of 619.68 g/mol, XLogP of 9.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide;phenanthrene is sourced from PubChem (CID 174783250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).