CID 158843090

C34H26BBrN3S — CID 158843090

IUPAC—
SMILESCn1c2ccc(Br)cc2c2c3ccccc3ccc21.Cn1c2ccccc2c2c3ccccc3ccc21.[B]=NS
InChIInChI=1S/C17H12BrN.C17H13N.BHNS/c1-19-15-9-7-12(18)10-14(15)17-13-5-3-2-4-11(13)6-8-16(17)19;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-3/h2-10H,1H3;2-11H,1H3;3H
InChIKeyZDFOFDCDQAXIBZ-UHFFFAOYSA-N
MW599.39 g/mol
LogP9.92
Rot. Bonds

About CID 158843090

CID 158843090 (PubChem CID 158843090) has the molecular formula C34H26BBrN3S and a molecular weight of 599.39 g/mol.

Molecular Properties

Compound NameCID 158843090
PubChem CID158843090
Molecular FormulaC34H26BBrN3S
Molecular Weight599.39 g/mol
Exact Mass598.11
IUPAC Name—
SMILESCn1c2ccc(Br)cc2c2c3ccccc3ccc21.Cn1c2ccccc2c2c3ccccc3ccc21.[B]=NS
InChIInChI=1S/C17H12BrN.C17H13N.BHNS/c1-19-15-9-7-12(18)10-14(15)17-13-5-3-2-4-11(13)6-8-16(17)19;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-3/h2-10H,1H3;2-11H,1H3;3H
InChIKeyZDFOFDCDQAXIBZ-UHFFFAOYSA-N
XLogP9.92
TPSA22.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.39
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethene;12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145210762
7-methyl-10-(9-naphthalen-1-ylcarbazol-3-yl)benzo[c]carbazole
CID 138662750
7-methyl-10-(11-methylbenzo[a]carbazol-3-yl)benzo[c]carbazole
CID 134240713
7-methyl-10-[9-(4-phenylphenyl)carbazol-3-yl]benzo[c]carbazole
CID 138662741
7-methylpyrido[3,4-c]carbazole
CID 170103434
9-methyl-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 166026537
5,19-di(carbazol-9-yl)-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaene
CID 132542295
24-methyl-9-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126632596
7-methyl-10-(6H-naphthalen-6-id-2-yl)benzo[c]carbazole;yttrium
CID 58410512
4-(7-methylbenzo[g]carbazol-9-yl)-N,N-diphenylaniline
CID 126631165
10-bromo-7-(6-methylcyclohexa-1,3-dien-1-yl)benzo[c]carbazole
CID 145204286
CID 147627416
CID 147627416

Frequently Asked Questions

What is the IUPAC name of CID 158843090?
The IUPAC name of CID 158843090 (CID 158843090) is not available.
What is the SMILES notation for CID 158843090?
The canonical SMILES for CID 158843090 is Cn1c2ccc(Br)cc2c2c3ccccc3ccc21.Cn1c2ccccc2c2c3ccccc3ccc21.[B]=NS.
What is the InChIKey of CID 158843090?
The InChIKey is ZDFOFDCDQAXIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN.C17H13N.BHNS/c1-19-15-9-7-12(18)10-14(15)17-13-5-3-2-4-11(13)6-8-16(17)19;1-18-15-9-5-4-8-14(15)17-13-7-3-2-6-12(13)10-11-16(17)18;1-2-3/h2-10H,1H3;2-11H,1H3;3H.
What are the key properties of CID 158843090?
CID 158843090 has a molecular weight of 599.39 g/mol, XLogP of 9.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158843090 is sourced from PubChem (CID 158843090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).