18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene

C33H21BrFN — CID 146233008

IUPAC18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene
SMILESFc1ccc(-c2nc3cc(-c4cccc(Br)c4)ccc3c3c2c2c(c4ccccc43)CCC=C2)cc1
InChIInChI=1S/C33H21BrFN/c34-23-7-5-6-21(18-23)22-14-17-29-30(19-22)36-33(20-12-15-24(35)16-13-20)32-28-11-4-2-9-26(28)25-8-1-3-10-27(25)31(29)32/h1,3-8,10-19H,2,9H2
InChIKeyOLDHKMXCWJVBAI-UHFFFAOYSA-N
MW530.44 g/mol
LogP9.74
Rot. Bonds2

About 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene

18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene (PubChem CID 146233008) has the molecular formula C33H21BrFN and a molecular weight of 530.44 g/mol. Its IUPAC name is 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene.

Molecular Properties

Compound Name18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene
PubChem CID146233008
Molecular FormulaC33H21BrFN
Molecular Weight530.44 g/mol
Exact Mass529.08
IUPAC Name18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene
SMILESFc1ccc(-c2nc3cc(-c4cccc(Br)c4)ccc3c3c2c2c(c4ccccc43)CCC=C2)cc1
InChIInChI=1S/C33H21BrFN/c34-23-7-5-6-21(18-23)22-14-17-29-30(19-22)36-33(20-12-15-24(35)16-13-20)32-28-11-4-2-9-26(28)25-8-1-3-10-27(25)31(29)32/h1,3-8,10-19H,2,9H2
InChIKeyOLDHKMXCWJVBAI-UHFFFAOYSA-N
XLogP9.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene?
The IUPAC name of 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene (CID 146233008) is 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene.
What is the SMILES notation for 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene?
The canonical SMILES for 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene is Fc1ccc(-c2nc3cc(-c4cccc(Br)c4)ccc3c3c2c2c(c4ccccc43)CCC=C2)cc1.
What is the InChIKey of 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene?
The InChIKey is OLDHKMXCWJVBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BrFN/c34-23-7-5-6-21(18-23)22-14-17-29-30(19-22)36-33(20-12-15-24(35)16-13-20)32-28-11-4-2-9-26(28)25-8-1-3-10-27(25)31(29)32/h1,3-8,10-19H,2,9H2.
What are the key properties of 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene?
18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene has a molecular weight of 530.44 g/mol, XLogP of 9.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3-bromophenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,18,21-decaene is sourced from PubChem (CID 146233008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).