CID 161207520

C45H31BBrCl3N3S — CID 161207520

IUPAC—
SMILESBrc1cc2c3ccccc3n(-c3ccccc3)c2c2ccccc12.ClC(Cl)Cl.[B]=NS.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C22H14BrN.C22H15N.CHCl3.BHNS/c23-20-14-19-17-11-6-7-13-21(17)24(15-8-2-1-3-9-15)22(19)18-12-5-4-10-16(18)20;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;2-1(3)4;1-2-3/h1-14H;1-15H;1H;3H
InChIKeyGBDVRHNOBHHOKF-UHFFFAOYSA-N
MW842.91 g/mol
LogP14.81
Rot. Bonds2

About CID 161207520

CID 161207520 (PubChem CID 161207520) has the molecular formula C45H31BBrCl3N3S and a molecular weight of 842.91 g/mol.

Molecular Properties

Compound NameCID 161207520
PubChem CID161207520
Molecular FormulaC45H31BBrCl3N3S
Molecular Weight842.91 g/mol
Exact Mass840.06
IUPAC Name—
SMILESBrc1cc2c3ccccc3n(-c3ccccc3)c2c2ccccc12.ClC(Cl)Cl.[B]=NS.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C22H14BrN.C22H15N.CHCl3.BHNS/c23-20-14-19-17-11-6-7-13-21(17)24(15-8-2-1-3-9-15)22(19)18-12-5-4-10-16(18)20;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;2-1(3)4;1-2-3/h1-14H;1-15H;1H;3H
InChIKeyGBDVRHNOBHHOKF-UHFFFAOYSA-N
XLogP14.81
TPSA22.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.91
LogP ≤ 514.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 146253558
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
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11-phenyl-9-propan-2-ylbenzo[a]carbazole
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CID 167038091
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14-phenyl-3-(4-phenylphenyl)-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 154589079
24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 174363311
11-(4-carbazol-9-ylphenyl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene
CID 123940572
11-phenylpyrido[3,4-a]carbazole
CID 118403040
24-phenyl-3-quinolin-6-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122465105

Frequently Asked Questions

What is the IUPAC name of CID 161207520?
The IUPAC name of CID 161207520 (CID 161207520) is not available.
What is the SMILES notation for CID 161207520?
The canonical SMILES for CID 161207520 is Brc1cc2c3ccccc3n(-c3ccccc3)c2c2ccccc12.ClC(Cl)Cl.[B]=NS.c1ccc(-n2c3ccccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of CID 161207520?
The InChIKey is GBDVRHNOBHHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN.C22H15N.CHCl3.BHNS/c23-20-14-19-17-11-6-7-13-21(17)24(15-8-2-1-3-9-15)22(19)18-12-5-4-10-16(18)20;1-2-9-17(10-3-1)23-21-13-7-6-12-19(21)20-15-14-16-8-4-5-11-18(16)22(20)23;2-1(3)4;1-2-3/h1-14H;1-15H;1H;3H.
What are the key properties of CID 161207520?
CID 161207520 has a molecular weight of 842.91 g/mol, XLogP of 14.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161207520 is sourced from PubChem (CID 161207520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).