CID 164782761

C59H55B2N7O — CID 164782761

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(N5CN(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)ccn4)cc32)c1
InChIInChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-
InChIKeyJONDVJUQTMXIPO-XSWIBKJVSA-N
MW899.76 g/mol
LogP13.59
Rot. Bonds7

About CID 164782761

CID 164782761 (PubChem CID 164782761) has the molecular formula C59H55B2N7O and a molecular weight of 899.76 g/mol.

Molecular Properties

Compound NameCID 164782761
PubChem CID164782761
Molecular FormulaC59H55B2N7O
Molecular Weight899.76 g/mol
Exact Mass899.47
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(N5CN(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)ccn4)cc32)c1
InChIInChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-
InChIKeyJONDVJUQTMXIPO-XSWIBKJVSA-N
XLogP13.59
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.76
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164782786
CID 164782786
CID 164782679
CID 164782679
CID 164782745
CID 164782745
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
CID 164782831
CID 164782831
CID 164782669
CID 164782669
CID 164782749
CID 164782749
2-[3-[1-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783962
2-[3-[1-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782165
2-[3-tert-butyl-5-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(3,5-difluorophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172531321
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989

Frequently Asked Questions

What is the IUPAC name of CID 164782761?
The IUPAC name of CID 164782761 (CID 164782761) is not available.
What is the SMILES notation for CID 164782761?
The canonical SMILES for CID 164782761 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cc(N5CN(c6c(/C7=C/C=C\N/C=C\C=C/[B]7)cc(C(C)(C)C)cc6/C6=C/C=C\N/C=C\C=C/[B]6)c6ccccc65)ccn4)cc32)c1.
What is the InChIKey of CID 164782761?
The InChIKey is JONDVJUQTMXIPO-XSWIBKJVSA-N. The full InChI is InChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-.
What are the key properties of CID 164782761?
CID 164782761 has a molecular weight of 899.76 g/mol, XLogP of 13.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782761 is sourced from PubChem (CID 164782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).