CID 164782745

C65H59B2N7O — CID 164782745

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cc(C(C)(C)C)cc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)cc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C(C)(C)C)ccn5)c4c3)n2)c([2H])c1[2H]
InChIInChI=1S/C65H59B2N7O/c1-64(2,3)46-30-37-70-61(40-46)74-57-25-11-10-22-50(57)51-29-28-49(43-60(51)74)75-62-42-48(41-56(71-62)45-20-8-7-9-21-45)72-44-73(59-27-13-12-26-58(59)72)63-52(54-23-18-35-68-33-16-14-31-66-54)38-47(65(4,5)6)39-53(63)55-24-19-36-69-34-17-15-32-67-55/h7-43,68-69H,44H2,1-6H3/b31-14-,32-15-,33-16-,34-17-,35-18-,36-19-,54-23-,55-24-/i7D,8D,9D,10D,11D,20D,21D,22D,25D
InChIKeyPYWVNGIJHFMHBK-OHPVWCFESA-N
MW984.91 g/mol
LogP15.25
Rot. Bonds8

About CID 164782745

CID 164782745 (PubChem CID 164782745) has the molecular formula C65H59B2N7O and a molecular weight of 984.91 g/mol.

Molecular Properties

Compound NameCID 164782745
PubChem CID164782745
Molecular FormulaC65H59B2N7O
Molecular Weight984.91 g/mol
Exact Mass984.55
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cc(C(C)(C)C)cc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)cc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C(C)(C)C)ccn5)c4c3)n2)c([2H])c1[2H]
InChIInChI=1S/C65H59B2N7O/c1-64(2,3)46-30-37-70-61(40-46)74-57-25-11-10-22-50(57)51-29-28-49(43-60(51)74)75-62-42-48(41-56(71-62)45-20-8-7-9-21-45)72-44-73(59-27-13-12-26-58(59)72)63-52(54-23-18-35-68-33-16-14-31-66-54)38-47(65(4,5)6)39-53(63)55-24-19-36-69-34-17-15-32-67-55/h7-43,68-69H,44H2,1-6H3/b31-14-,32-15-,33-16-,34-17-,35-18-,36-19-,54-23-,55-24-/i7D,8D,9D,10D,11D,20D,21D,22D,25D
InChIKeyPYWVNGIJHFMHBK-OHPVWCFESA-N
XLogP15.25
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.91
LogP ≤ 515.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 164782745 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164782786
CID 164782786
CID 164782679
CID 164782679
CID 164782669
CID 164782669
CID 164782761
CID 164782761
CID 164782749
CID 164782749
CID 164782707
CID 164782707
CID 164782831
CID 164782831
7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-methyl-2H-benzimidazol-1-yl)-6-phenyl-2-pyridinyl]oxy]carbazole
CID 168848689
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749880
9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-tert-butyl-2-(2,3,4,6-tetradeuterio-5-phenylphenyl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuteriocarbazole
CID 177276202

Frequently Asked Questions

What is the IUPAC name of CID 164782745?
The IUPAC name of CID 164782745 (CID 164782745) is not available.
What is the SMILES notation for CID 164782745?
The canonical SMILES for CID 164782745 is [2H]c1c([2H])c([2H])c(-c2cc(N3CN(c4c(/C5=C/C=C\N/C=C\C=C/[B]5)cc(C(C)(C)C)cc4/C4=C/C=C\N/C=C\C=C/[B]4)c4ccccc43)cc(Oc3ccc4c5c([2H])c([2H])c([2H])c([2H])c5n(-c5cc(C(C)(C)C)ccn5)c4c3)n2)c([2H])c1[2H].
What is the InChIKey of CID 164782745?
The InChIKey is PYWVNGIJHFMHBK-OHPVWCFESA-N. The full InChI is InChI=1S/C65H59B2N7O/c1-64(2,3)46-30-37-70-61(40-46)74-57-25-11-10-22-50(57)51-29-28-49(43-60(51)74)75-62-42-48(41-56(71-62)45-20-8-7-9-21-45)72-44-73(59-27-13-12-26-58(59)72)63-52(54-23-18-35-68-33-16-14-31-66-54)38-47(65(4,5)6)39-53(63)55-24-19-36-69-34-17-15-32-67-55/h7-43,68-69H,44H2,1-6H3/b31-14-,32-15-,33-16-,34-17-,35-18-,36-19-,54-23-,55-24-/i7D,8D,9D,10D,11D,20D,21D,22D,25D.
What are the key properties of CID 164782745?
CID 164782745 has a molecular weight of 984.91 g/mol, XLogP of 15.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782745 is sourced from PubChem (CID 164782745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).