21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C36H28BrN — CID 135199072

IUPAC21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCCc1cccc2c1c1ccccc1c1nc(-c3ccc(Br)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C36H28BrN/c1-2-3-4-12-23-13-11-20-31-33(23)26-16-7-10-19-29(26)36-34(31)27-17-8-9-18-28(27)35(38-36)30-21-22-32(37)25-15-6-5-14-24(25)30/h5-11,13-22H,2-4,12H2,1H3
InChIKeyDKOZOBVSAWPQFS-UHFFFAOYSA-N
MW554.53 g/mol
LogP11.01
Rot. Bonds5

About 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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 135199072) has the molecular formula C36H28BrN and a molecular weight of 554.53 g/mol. Its IUPAC name is 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID135199072
Molecular FormulaC36H28BrN
Molecular Weight554.53 g/mol
Exact Mass553.14
IUPAC Name21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILESCCCCCc1cccc2c1c1ccccc1c1nc(-c3ccc(Br)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C36H28BrN/c1-2-3-4-12-23-13-11-20-31-33(23)26-16-7-10-19-29(26)36-34(31)27-17-8-9-18-28(27)35(38-36)30-21-22-32(37)25-15-6-5-14-24(25)30/h5-11,13-22H,2-4,12H2,1H3
InChIKeyDKOZOBVSAWPQFS-UHFFFAOYSA-N
XLogP11.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.53
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 135199072) is 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CCCCCc1cccc2c1c1ccccc1c1nc(-c3ccc(Br)c4ccccc34)c3ccccc3c21.
What is the InChIKey of 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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 DKOZOBVSAWPQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BrN/c1-2-3-4-12-23-13-11-20-31-33(23)26-16-7-10-19-29(26)36-34(31)27-17-8-9-18-28(27)35(38-36)30-21-22-32(37)25-15-6-5-14-24(25)30/h5-11,13-22H,2-4,12H2,1H3.
What are the key properties of 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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 554.53 g/mol, XLogP of 11.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-bromonaphthalen-1-yl)-9-pentyl-22-azapentacyclo[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 135199072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).