[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane

C27H19BBrF2NO — CID 132570037

IUPAC[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane
SMILESFB(F)Oc1ccc(Br)cc1-c1nc2c(c3c1-c1ccccc1CC3)-c1ccccc1CC2
InChIInChI=1S/C27H19BBrF2NO/c29-18-11-14-24(33-28(30)31)22(15-18)27-26-20-8-4-2-5-16(20)9-12-21(26)25-19-7-3-1-6-17(19)10-13-23(25)32-27/h1-8,11,14-15H,9-10,12-13H2
InChIKeyOUYRVMUFYJFKOD-UHFFFAOYSA-N
MW502.17 g/mol
LogP7.34
Rot. Bonds3

About [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane

[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane (PubChem CID 132570037) has the molecular formula C27H19BBrF2NO and a molecular weight of 502.17 g/mol. Its IUPAC name is [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane.

Molecular Properties

Compound Name[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane
PubChem CID132570037
Molecular FormulaC27H19BBrF2NO
Molecular Weight502.17 g/mol
Exact Mass501.07
IUPAC Name[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane
SMILESFB(F)Oc1ccc(Br)cc1-c1nc2c(c3c1-c1ccccc1CC3)-c1ccccc1CC2
InChIInChI=1S/C27H19BBrF2NO/c29-18-11-14-24(33-28(30)31)22(15-18)27-26-20-8-4-2-5-16(20)9-12-21(26)25-19-7-3-1-6-17(19)10-13-23(25)32-27/h1-8,11,14-15H,9-10,12-13H2
InChIKeyOUYRVMUFYJFKOD-UHFFFAOYSA-N
XLogP7.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.17
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane with MolForge

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Related Compounds

1-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)naphthalen-2-ol
CID 137271237
19,26-diazapentacyclo[16.8.0.04,9.010,15.020,25]hexacosa-1(26),4,6,8,10,12,14,18,20,22,24-undecaene
CID 165351241
2-bromo-5,6-dihydrobenzo[c]acridin-7-amine
CID 46889356
7-(trifluoromethyl)-5,6-dihydrobenzo[c]acridine
CID 162535864
12-methyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaene
CID 14448103
6-[10-(7,8-dihydrobenzo[c]phenanthren-6-yl)anthracen-9-yl]-7,8-dihydrobenzo[c]phenanthrene
CID 144726294
7,8-dihydrobenzo[c]phenanthren-6-ylboronic acid
CID 141414000
1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
CID 24800556
3-(5-bromo-2-methoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3486602
14-bromotricyclo[10.4.0.04,9]hexadeca-1(12),4,6,8,13,15-hexaene-2,11-dione
CID 145241657
4-(2-methoxyphenyl)-5,6-dihydrobenzo[h]quinoline-2,3-diamine
CID 71191881
2-(4-bromophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 12872732

Frequently Asked Questions

What is the IUPAC name of [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane?
The IUPAC name of [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane (CID 132570037) is [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane.
What is the SMILES notation for [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane?
The canonical SMILES for [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane is FB(F)Oc1ccc(Br)cc1-c1nc2c(c3c1-c1ccccc1CC3)-c1ccccc1CC2.
What is the InChIKey of [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane?
The InChIKey is OUYRVMUFYJFKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BBrF2NO/c29-18-11-14-24(33-28(30)31)22(15-18)27-26-20-8-4-2-5-16(20)9-12-21(26)25-19-7-3-1-6-17(19)10-13-23(25)32-27/h1-8,11,14-15H,9-10,12-13H2.
What are the key properties of [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane?
[2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane has a molecular weight of 502.17 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,11,13,15,17,19-nonaen-13-yl)-4-bromophenoxy]-difluoroborane is sourced from PubChem (CID 132570037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).