CID 156881672

C36H20BN2Pb3 — CID 156881672

IUPAC—
SMILES[Pb]c1cc([Pb])c2c(c1)c1cc(-c3ccccc3)cc([Pb])c1n2B1c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C36H20BN2.3Pb/c1-2-11-24(12-3-1)25-21-22-34-29(23-25)27-14-5-8-19-33(27)39(34)37-30-16-6-9-20-35(30)38-32-18-7-4-13-26(32)28-15-10-17-31(37)36(28)38;;;/h1-4,6-18,20-21,23H;;;
InChIKeyLFFHEFNLYKKHHY-UHFFFAOYSA-N
MW1112.98 g/mol
LogP3.91
Rot. Bonds2

About CID 156881672

CID 156881672 (PubChem CID 156881672) has the molecular formula C36H20BN2Pb3 and a molecular weight of 1112.98 g/mol.

Molecular Properties

Compound NameCID 156881672
PubChem CID156881672
Molecular FormulaC36H20BN2Pb3
Molecular Weight1112.98 g/mol
Exact Mass1115.10
IUPAC Name—
SMILES[Pb]c1cc([Pb])c2c(c1)c1cc(-c3ccccc3)cc([Pb])c1n2B1c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C36H20BN2.3Pb/c1-2-11-24(12-3-1)25-21-22-34-29(23-25)27-14-5-8-19-33(27)39(34)37-30-16-6-9-20-35(30)38-32-18-7-4-13-26(32)28-15-10-17-31(37)36(28)38;;;/h1-4,6-18,20-21,23H;;;
InChIKeyLFFHEFNLYKKHHY-UHFFFAOYSA-N
XLogP3.91
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001112.98
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881578
5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759713
8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
CID 168759491
4,16-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169068731
4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
CID 172522374
13-(2,7-ditert-butylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 156881636
5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 168759508
4-tert-butyl-13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
CID 156881585
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
CID 169018737
16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
5,35-diphenyl-14,20,35-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.028,36.029,34.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28(36),29,31,33-octadecaene
CID 170519935

Frequently Asked Questions

What is the IUPAC name of CID 156881672?
The IUPAC name of CID 156881672 (CID 156881672) is not available.
What is the SMILES notation for CID 156881672?
The canonical SMILES for CID 156881672 is [Pb]c1cc([Pb])c2c(c1)c1cc(-c3ccccc3)cc([Pb])c1n2B1c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of CID 156881672?
The InChIKey is LFFHEFNLYKKHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BN2.3Pb/c1-2-11-24(12-3-1)25-21-22-34-29(23-25)27-14-5-8-19-33(27)39(34)37-30-16-6-9-20-35(30)38-32-18-7-4-13-26(32)28-15-10-17-31(37)36(28)38;;;/h1-4,6-18,20-21,23H;;;.
What are the key properties of CID 156881672?
CID 156881672 has a molecular weight of 1112.98 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156881672 is sourced from PubChem (CID 156881672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).