CID 177025293

C22H9B5BrN — CID 177025293

IUPAC—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3c4ccccc4c(Br)cc32)c([B])c1[B]
InChIInChI=1S/C22H9B5BrN/c23-17-18(24)20(26)22(21(27)19(17)25)29-14-8-4-3-7-12(14)16-11-6-2-1-5-10(11)13(28)9-15(16)29/h1-9H
InChIKeyXFTKCXQNCCEWJB-UHFFFAOYSA-N
MW421.29 g/mol
LogP0.67
Rot. Bonds1

About CID 177025293

CID 177025293 (PubChem CID 177025293) has the molecular formula C22H9B5BrN and a molecular weight of 421.29 g/mol.

Molecular Properties

Compound NameCID 177025293
PubChem CID177025293
Molecular FormulaC22H9B5BrN
Molecular Weight421.29 g/mol
Exact Mass421.04
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-n2c3ccccc3c3c4ccccc4c(Br)cc32)c([B])c1[B]
InChIInChI=1S/C22H9B5BrN/c23-17-18(24)20(26)22(21(27)19(17)25)29-14-8-4-3-7-12(14)16-11-6-2-1-5-10(11)13(28)9-15(16)29/h1-9H
InChIKeyXFTKCXQNCCEWJB-UHFFFAOYSA-N
XLogP0.67
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 176994496
CID 176994496
12,24-dibromo-9,21-diphenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaene
CID 163799671
CID 169131814
CID 169131814
5-bromo-7-(4-bromo-2,5-dihexylphenyl)benzo[c]carbazole
CID 153472882
CID 174099542
CID 174099542
4-bromo-7-(2-chlorophenyl)benzo[c]carbazole
CID 134436835
5-bromo-11-phenylbenzo[a]carbazole
CID 58410432
16-bromo-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaene
CID 87411988
5-[2-bromo-3-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazol-5-yl]phenyl]-7-(2,3,4,5,6-pentadeuteriophenyl)benzo[c]carbazole
CID 154593558
5-[7-(4-bromonaphthalen-1-yl)thianthren-2-yl]-7-phenylbenzo[c]carbazole
CID 163857387
19-[10-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)anthracen-9-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 88951403
2,4-dibromo-9-(4-phenylphenyl)carbazole
CID 118508105

Frequently Asked Questions

What is the IUPAC name of CID 177025293?
The IUPAC name of CID 177025293 (CID 177025293) is not available.
What is the SMILES notation for CID 177025293?
The canonical SMILES for CID 177025293 is [B]c1c([B])c([B])c(-n2c3ccccc3c3c4ccccc4c(Br)cc32)c([B])c1[B].
What is the InChIKey of CID 177025293?
The InChIKey is XFTKCXQNCCEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9B5BrN/c23-17-18(24)20(26)22(21(27)19(17)25)29-14-8-4-3-7-12(14)16-11-6-2-1-5-10(11)13(28)9-15(16)29/h1-9H.
What are the key properties of CID 177025293?
CID 177025293 has a molecular weight of 421.29 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177025293 is sourced from PubChem (CID 177025293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).