CID 171046932

C82H73N5O — CID 171046932

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C82H73N5O/c1-79(2,3)53-38-39-83-76(47-53)87-72-35-22-19-32-66(72)67-37-36-59(49-73(67)87)88-58-25-23-24-57(48-58)84-50-85-77-68(42-52(43-74(77)84)51-40-54(80(4,5)6)44-55(41-51)81(7,8)9)62-28-15-13-26-60(62)61-27-14-16-29-63(61)69-45-56(82(10,11)12)46-75(78(69)85)86-70-33-20-17-30-64(70)65-31-18-21-34-71(65)86/h13-49H,1-12H3/i13D,14D,15D,16D,26D,27D,28D,29D
InChIKeyDESZSUHUYJQFEW-DXWNEZAYSA-N
MW1152.57 g/mol
LogP21.26
Rot. Bonds6

About CID 171046932

CID 171046932 (PubChem CID 171046932) has the molecular formula C82H73N5O and a molecular weight of 1152.57 g/mol.

Molecular Properties

Compound NameCID 171046932
PubChem CID171046932
Molecular FormulaC82H73N5O
Molecular Weight1152.57 g/mol
Exact Mass1151.63
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C82H73N5O/c1-79(2,3)53-38-39-83-76(47-53)87-72-35-22-19-32-66(72)67-37-36-59(49-73(67)87)88-58-25-23-24-57(48-58)84-50-85-77-68(42-52(43-74(77)84)51-40-54(80(4,5)6)44-55(41-51)81(7,8)9)62-28-15-13-26-60(62)61-27-14-16-29-63(61)69-45-56(82(10,11)12)46-75(78(69)85)86-70-33-20-17-30-64(70)65-31-18-21-34-71(65)86/h13-49H,1-12H3/i13D,14D,15D,16D,26D,27D,28D,29D
InChIKeyDESZSUHUYJQFEW-DXWNEZAYSA-N
XLogP21.26
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.57
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 171047244
CID 171047244
CID 171046644
CID 171046644
CID 171046642
CID 171046642
CID 171046646
CID 171046646
CID 171046874
CID 171046874
CID 171046912
CID 171046912
CID 171047112
CID 171047112
CID 171046870
CID 171046870
CID 171048224
CID 171048224
CID 171048118
CID 171048118
CID 171046746
CID 171046746
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-6-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171427462

Frequently Asked Questions

What is the IUPAC name of CID 171046932?
The IUPAC name of CID 171046932 (CID 171046932) is not available.
What is the SMILES notation for CID 171046932?
The canonical SMILES for CID 171046932 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.
What is the InChIKey of CID 171046932?
The InChIKey is DESZSUHUYJQFEW-DXWNEZAYSA-N. The full InChI is InChI=1S/C82H73N5O/c1-79(2,3)53-38-39-83-76(47-53)87-72-35-22-19-32-66(72)67-37-36-59(49-73(67)87)88-58-25-23-24-57(48-58)84-50-85-77-68(42-52(43-74(77)84)51-40-54(80(4,5)6)44-55(41-51)81(7,8)9)62-28-15-13-26-60(62)61-27-14-16-29-63(61)69-45-56(82(10,11)12)46-75(78(69)85)86-70-33-20-17-30-64(70)65-31-18-21-34-71(65)86/h13-49H,1-12H3/i13D,14D,15D,16D,26D,27D,28D,29D.
What are the key properties of CID 171046932?
CID 171046932 has a molecular weight of 1152.57 g/mol, XLogP of 21.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046932 is sourced from PubChem (CID 171046932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).