CID 164782786

C69H67B2N7O — CID 164782786

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(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)cc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C69H67B2N7O/c1-67(2,3)48-27-30-60-54(39-48)53-29-28-52(45-63(53)78(60)64-42-49(31-38-74-64)68(4,5)6)79-65-44-51(43-59(75-65)47-21-11-10-12-22-47)76-46-77(62-26-14-13-25-61(62)76)66-55(57-23-19-36-72-34-17-15-32-70-57)40-50(69(7,8)9)41-56(66)58-24-20-37-73-35-18-16-33-71-58/h10-45,72-73H,46H2,1-9H3/b32-15-,33-16-,34-17-,35-18-,36-19-,37-20-,57-23-,58-24-
InChIKeySLQQYPWYCDCXQR-JMRIRWLESA-N
MW1031.97 g/mol
LogP16.55
Rot. Bonds8

About CID 164782786

CID 164782786 (PubChem CID 164782786) has the molecular formula C69H67B2N7O and a molecular weight of 1031.97 g/mol.

Molecular Properties

Compound NameCID 164782786
PubChem CID164782786
Molecular FormulaC69H67B2N7O
Molecular Weight1031.97 g/mol
Exact Mass1031.56
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(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)cc(-c5ccccc5)n4)cc32)c1
InChIInChI=1S/C69H67B2N7O/c1-67(2,3)48-27-30-60-54(39-48)53-29-28-52(45-63(53)78(60)64-42-49(31-38-74-64)68(4,5)6)79-65-44-51(43-59(75-65)47-21-11-10-12-22-47)76-46-77(62-26-14-13-25-61(62)76)66-55(57-23-19-36-72-34-17-15-32-70-57)40-50(69(7,8)9)41-56(66)58-24-20-37-73-35-18-16-33-71-58/h10-45,72-73H,46H2,1-9H3/b32-15-,33-16-,34-17-,35-18-,36-19-,37-20-,57-23-,58-24-
InChIKeySLQQYPWYCDCXQR-JMRIRWLESA-N
XLogP16.55
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.97
LogP ≤ 516.55
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 164782745
CID 164782745
CID 164782761
CID 164782761
CID 164782679
CID 164782679
CID 164782831
CID 164782831
CID 164782669
CID 164782669
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-methyl-2H-benzimidazol-1-yl)-6-phenyl-2-pyridinyl]oxy]carbazole
CID 168848689
CID 164782749
CID 164782749
CID 164782707
CID 164782707
6-[3-[3-tert-butyl-5-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-12-phenyl-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006757
6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3-phenyl-5-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]-5-(2-phenylpropan-2-yl)phenoxy]carbazole
CID 159931893
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(4-fluorophenyl)-4-phenylphenyl]-2H-benzimidazol-1-yl]-5-phenylphenoxy]carbazole
CID 172530566

Frequently Asked Questions

What is the IUPAC name of CID 164782786?
The IUPAC name of CID 164782786 (CID 164782786) is not available.
What is the SMILES notation for CID 164782786?
The canonical SMILES for CID 164782786 is CC(C)(C)c1ccnc(-n2c3ccc(C(C)(C)C)cc3c3ccc(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)cc(-c5ccccc5)n4)cc32)c1.
What is the InChIKey of CID 164782786?
The InChIKey is SLQQYPWYCDCXQR-JMRIRWLESA-N. The full InChI is InChI=1S/C69H67B2N7O/c1-67(2,3)48-27-30-60-54(39-48)53-29-28-52(45-63(53)78(60)64-42-49(31-38-74-64)68(4,5)6)79-65-44-51(43-59(75-65)47-21-11-10-12-22-47)76-46-77(62-26-14-13-25-61(62)76)66-55(57-23-19-36-72-34-17-15-32-70-57)40-50(69(7,8)9)41-56(66)58-24-20-37-73-35-18-16-33-71-58/h10-45,72-73H,46H2,1-9H3/b32-15-,33-16-,34-17-,35-18-,36-19-,37-20-,57-23-,58-24-.
What are the key properties of CID 164782786?
CID 164782786 has a molecular weight of 1031.97 g/mol, XLogP of 16.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782786 is sourced from PubChem (CID 164782786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).