17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene

C29H25NO2 — CID 44518726

IUPAC17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene
SMILESO=[N+]([O-])c1ccc(C2c3ccccc3-c3c2c2c(c4ccccc34)CCCCCC2)cc1
InChIInChI=1S/C29H25NO2/c31-30(32)20-17-15-19(16-18-20)27-25-13-7-8-14-26(25)28-23-12-6-5-10-21(23)22-9-3-1-2-4-11-24(22)29(27)28/h5-8,10,12-18,27H,1-4,9,11H2
InChIKeyAGVVMNNJJCDIGU-UHFFFAOYSA-N
MW419.52 g/mol
LogP7.57
Rot. Bonds2

About 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene

17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene (PubChem CID 44518726) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene.

Molecular Properties

Compound Name17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene
PubChem CID44518726
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene
SMILESO=[N+]([O-])c1ccc(C2c3ccccc3-c3c2c2c(c4ccccc34)CCCCCC2)cc1
InChIInChI=1S/C29H25NO2/c31-30(32)20-17-15-19(16-18-20)27-25-13-7-8-14-26(25)28-23-12-6-5-10-21(23)22-9-3-1-2-4-11-24(22)29(27)28/h5-8,10,12-18,27H,1-4,9,11H2
InChIKeyAGVVMNNJJCDIGU-UHFFFAOYSA-N
XLogP7.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene?
The IUPAC name of 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene (CID 44518726) is 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene.
What is the SMILES notation for 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene?
The canonical SMILES for 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene is O=[N+]([O-])c1ccc(C2c3ccccc3-c3c2c2c(c4ccccc34)CCCCCC2)cc1.
What is the InChIKey of 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene?
The InChIKey is AGVVMNNJJCDIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c31-30(32)20-17-15-19(16-18-20)27-25-13-7-8-14-26(25)28-23-12-6-5-10-21(23)22-9-3-1-2-4-11-24(22)29(27)28/h5-8,10,12-18,27H,1-4,9,11H2.
What are the key properties of 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene?
17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene has a molecular weight of 419.52 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-nitrophenyl)pentacyclo[14.7.0.02,7.08,15.018,23]tricosa-1(16),2,4,6,8(15),18,20,22-octaene is sourced from PubChem (CID 44518726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).