CID 169077478

C56H29B2N7O2Pt — CID 169077478

IUPAC—
SMILES[Pt+2].[c-]1c(-n2c3ccccc3n3c4ccccc4nc23)cc2c3c1N1c4[c-]c(-n5c6ccccc6n6c7ccccc7nc56)cc5c4B(c4ccccc4O5)c4cccc(c41)B3c1ccccc1O2
InChIInChI=1S/C56H29B2N7O2.Pt/c1-11-26-48-34(14-1)57-36-16-13-17-37-54(36)63(46-28-32(30-50(66-48)52(46)57)61-42-22-7-9-24-44(42)64-40-20-5-3-18-38(40)59-55(61)64)47-29-33(31-51-53(47)58(37)35-15-2-12-27-49(35)67-51)62-43-23-8-10-25-45(43)65-41-21-6-4-19-39(41)60-56(62)65;/h1-27,30-31H;/q-2;+2
InChIKeyDKSBETPWTBMATJ-UHFFFAOYSA-N
MW1048.60 g/mol
LogP8.11
Rot. Bonds2

About CID 169077478

CID 169077478 (PubChem CID 169077478) has the molecular formula C56H29B2N7O2Pt and a molecular weight of 1048.60 g/mol.

Molecular Properties

Compound NameCID 169077478
PubChem CID169077478
Molecular FormulaC56H29B2N7O2Pt
Molecular Weight1048.60 g/mol
Exact Mass1048.22
IUPAC Name—
SMILES[Pt+2].[c-]1c(-n2c3ccccc3n3c4ccccc4nc23)cc2c3c1N1c4[c-]c(-n5c6ccccc6n6c7ccccc7nc56)cc5c4B(c4ccccc4O5)c4cccc(c41)B3c1ccccc1O2
InChIInChI=1S/C56H29B2N7O2.Pt/c1-11-26-48-34(14-1)57-36-16-13-17-37-54(36)63(46-28-32(30-50(66-48)52(46)57)61-42-22-7-9-24-44(42)64-40-20-5-3-18-38(40)59-55(61)64)47-29-33(31-51-53(47)58(37)35-15-2-12-27-49(35)67-51)62-43-23-8-10-25-45(43)65-41-21-6-4-19-39(41)60-56(62)65;/h1-27,30-31H;/q-2;+2
InChIKeyDKSBETPWTBMATJ-UHFFFAOYSA-N
XLogP8.11
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[5-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-diphenylsilane;[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]-triphenylsilane
CID 159297532
5-[18-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]benzimidazolo[1,2-a]benzimidazole;5-(18-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)benzimidazolo[1,2-a]benzimidazole;1-carbazol-9-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
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3-carbazol-9-yl-9-(3-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole;3-carbazol-9-yl-9-[4,18-di(carbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]carbazole;5-[9-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
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7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
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5-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4,5-bis(benzotriazol-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole;methane
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[9-[6-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)benzimidazolo[1,2-a]benzimidazol-4-yl]carbazol-3-yl]-triphenylgermane
CID 170681727
9-thia-15,17,24-triaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3,5,7,10,12,14(30),16,18,20,22,25,27-tridecaene
CID 166586890

Frequently Asked Questions

What is the IUPAC name of CID 169077478?
The IUPAC name of CID 169077478 (CID 169077478) is not available.
What is the SMILES notation for CID 169077478?
The canonical SMILES for CID 169077478 is [Pt+2].[c-]1c(-n2c3ccccc3n3c4ccccc4nc23)cc2c3c1N1c4[c-]c(-n5c6ccccc6n6c7ccccc7nc56)cc5c4B(c4ccccc4O5)c4cccc(c41)B3c1ccccc1O2.
What is the InChIKey of CID 169077478?
The InChIKey is DKSBETPWTBMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H29B2N7O2.Pt/c1-11-26-48-34(14-1)57-36-16-13-17-37-54(36)63(46-28-32(30-50(66-48)52(46)57)61-42-22-7-9-24-44(42)64-40-20-5-3-18-38(40)59-55(61)64)47-29-33(31-51-53(47)58(37)35-15-2-12-27-49(35)67-51)62-43-23-8-10-25-45(43)65-41-21-6-4-19-39(41)60-56(62)65;/h1-27,30-31H;/q-2;+2.
What are the key properties of CID 169077478?
CID 169077478 has a molecular weight of 1048.60 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169077478 is sourced from PubChem (CID 169077478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).