21-(4-bromophenyl)-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

C27H16BrN — CID 121475345

IUPAC21-(4-bromophenyl)-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
SMILESBrc1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C27H16BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-16H
InChIKeyROAVDFZMPARMSX-UHFFFAOYSA-N
MW434.34 g/mol
LogP8.12
Rot. Bonds1

About 21-(4-bromophenyl)-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-bromophenyl)-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 121475345) has the molecular formula C27H16BrN and a molecular weight of 434.34 g/mol. Its IUPAC name is 21-(4-bromophenyl)-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-bromophenyl)-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 CID121475345
Molecular FormulaC27H16BrN
Molecular Weight434.34 g/mol
Exact Mass433.05
IUPAC Name21-(4-bromophenyl)-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
SMILESBrc1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccccc23)cc1
InChIInChI=1S/C27H16BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-16H
InChIKeyROAVDFZMPARMSX-UHFFFAOYSA-N
XLogP8.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21-(4-bromophenyl)-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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Related Compounds

21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-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 121474888
21-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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 146231003
21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-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 121475328
5-(4-bromophenyl)-[1]benzofuro[3,2-c]isoquinoline
CID 155018942
21-(4-bromophenyl)-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-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-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 158845723
21-(4-quinolin-3-ylphenyl)-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 121475261
5-(4-bromophenyl)-11H-indolo[3,2-c]isoquinoline
CID 101486334
21-(4-bromocyclohexa-1,2,3,5-tetraen-1-yl)-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 144984932
12-bromo-14-(4-phenylphenyl)phenanthro[9,10-b]quinoline
CID 141398118
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
4-phenyl-2-[4-(4-phenylphenyl)phenyl]phenanthro[9,10-d]pyrimidine
CID 155140914
diphenyl-(21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl)-sulfanylidene-λ5-phosphane
CID 129265791

Frequently Asked Questions

What is the IUPAC name of 21-(4-bromophenyl)-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-bromophenyl)-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 121475345) is 21-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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 Brc1ccc(-c2nc3c4ccccc4c4ccccc4c3c3ccccc23)cc1.
What is the InChIKey of 21-(4-bromophenyl)-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 ROAVDFZMPARMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN/c28-18-15-13-17(14-16-18)26-24-12-6-4-10-22(24)25-21-9-3-1-7-19(21)20-8-2-5-11-23(20)27(25)29-26/h1-16H.
What are the key properties of 21-(4-bromophenyl)-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-bromophenyl)-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 434.34 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-bromophenyl)-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 121475345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).