21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C28H16BrNO2 — CID 138728383

IUPAC21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1cc2c3ccccc3c3ccccc3c2c2ccccc12
InChIInChI=1S/C28H16BrNO2/c29-17-13-14-22(27(15-17)30(31)32)25-16-26-20-9-2-1-7-18(20)19-8-3-5-11-23(19)28(26)24-12-6-4-10-21(24)25/h1-16H
InChIKeyFYJJJLYUQHSFQQ-UHFFFAOYSA-N
MW478.35 g/mol
LogP8.64
Rot. Bonds2

About 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 138728383) has the molecular formula C28H16BrNO2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID138728383
Molecular FormulaC28H16BrNO2
Molecular Weight478.35 g/mol
Exact Mass477.04
IUPAC Name21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESO=[N+]([O-])c1cc(Br)ccc1-c1cc2c3ccccc3c3ccccc3c2c2ccccc12
InChIInChI=1S/C28H16BrNO2/c29-17-13-14-22(27(15-17)30(31)32)25-16-26-20-9-2-1-7-18(20)19-8-3-5-11-23(19)28(26)24-12-6-4-10-21(24)25/h1-16H
InChIKeyFYJJJLYUQHSFQQ-UHFFFAOYSA-N
XLogP8.64
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 58.64
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 138728383) is 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is O=[N+]([O-])c1cc(Br)ccc1-c1cc2c3ccccc3c3ccccc3c2c2ccccc12.
What is the InChIKey of 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is FYJJJLYUQHSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16BrNO2/c29-17-13-14-22(27(15-17)30(31)32)25-16-26-20-9-2-1-7-18(20)19-8-3-5-11-23(19)28(26)24-12-6-4-10-21(24)25/h1-16H.
What are the key properties of 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 478.35 g/mol, XLogP of 8.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-bromo-2-nitrophenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 138728383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).