CID 157246652

C92H66BClN6O2 — CID 157246652

IUPAC—
SMILESClc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.O.O.[B]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C46H31N3.C25H17B.C21H14ClN3.2H2O/c1-5-15-33(16-6-1)43-47-44(34-17-7-2-8-18-34)49-45(48-43)35-27-25-32(26-28-35)36-29-30-40-39-23-13-14-24-41(39)46(42(40)31-36,37-19-9-3-10-20-37)38-21-11-4-12-22-38;26-20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;;/h1-31H;1-17H;1-14H;2*1H2
InChIKeyMZQSGJVIVKAUKA-UHFFFAOYSA-N
MW1333.85 g/mol
LogP19.62
Rot. Bonds11

About CID 157246652

CID 157246652 (PubChem CID 157246652) has the molecular formula C92H66BClN6O2 and a molecular weight of 1333.85 g/mol.

Molecular Properties

Compound NameCID 157246652
PubChem CID157246652
Molecular FormulaC92H66BClN6O2
Molecular Weight1333.85 g/mol
Exact Mass1332.50
IUPAC Name—
SMILESClc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.O.O.[B]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)n2)cc1
InChIInChI=1S/C46H31N3.C25H17B.C21H14ClN3.2H2O/c1-5-15-33(16-6-1)43-47-44(34-17-7-2-8-18-34)49-45(48-43)35-27-25-32(26-28-35)36-29-30-40-39-23-13-14-24-41(39)46(42(40)31-36,37-19-9-3-10-20-37)38-21-11-4-12-22-38;26-20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;;/h1-31H;1-17H;1-14H;2*1H2
InChIKeyMZQSGJVIVKAUKA-UHFFFAOYSA-N
XLogP19.62
TPSA140.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.85
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(9,9'-Spirobi[fluoren]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 58233367
2,7-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)9,9'-spirobi[fluorene]
CID 58827727
2-[4-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-difluoro-8a-methyl-8H-fluoren-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 145277077
2-[2-[6'-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-1-yl]-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]-4-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 156564100
(7-Borono-9,9-difluorofluoren-2-yl)boronic acid;2-chloro-4,6-diphenyl-1,3,5-triazine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 161851265
2-(9,9-Dimethylfluoren-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-6-phenyl-1,3,5-triazine
CID 162486320
2-(3-Chloro-4-fluorophenyl)-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 162486327
2-[5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 164818895
2-[2-[5'-(9,9-Dimethylfluoren-4-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 164818925
2-[2-[6'-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-1-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 164818931
2-[5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-fluoro-4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819036
2-[2-[5'-(9,9-Dimethylfluoren-4-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]-5-[4-(4-ethylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-4-fluorophenyl]-4-phenyl-6-(4-propan-2-ylphenyl)-1,3,5-triazine
CID 164819055

Frequently Asked Questions

What is the IUPAC name of CID 157246652?
The IUPAC name of CID 157246652 (CID 157246652) is not available.
What is the SMILES notation for CID 157246652?
The canonical SMILES for CID 157246652 is Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.O.O.[B]c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C(c4ccccc4)(c4ccccc4)c4ccccc4-5)cc3)n2)cc1.
What is the InChIKey of CID 157246652?
The InChIKey is MZQSGJVIVKAUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3.C25H17B.C21H14ClN3.2H2O/c1-5-15-33(16-6-1)43-47-44(34-17-7-2-8-18-34)49-45(48-43)35-27-25-32(26-28-35)36-29-30-40-39-23-13-14-24-41(39)46(42(40)31-36,37-19-9-3-10-20-37)38-21-11-4-12-22-38;26-20-15-16-22-21-13-7-8-14-23(21)25(24(22)17-20,18-9-3-1-4-10-18)19-11-5-2-6-12-19;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16;;/h1-31H;1-17H;1-14H;2*1H2.
What are the key properties of CID 157246652?
CID 157246652 has a molecular weight of 1333.85 g/mol, XLogP of 19.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157246652 is sourced from PubChem (CID 157246652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).