CID 167382076

C69H75N4O+ — CID 167382076

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cc(C(C)(C)C)cc([N+]67[CH-][N@+]6(c6cc(-c8ccccc8)cc(C(C)(C)C)c6)c6cc(C(C)(C)C)ccc67)c5)cc43)c2)c(C(C)C)c1
InChIInChI=1S/C69H75N4O/c1-43(2)48-33-59(44(3)4)66(60(34-48)45(5)6)47-29-30-70-65(35-47)71-61-24-20-19-23-57(61)58-27-26-55(41-62(58)71)74-56-38-52(69(13,14)15)37-54(40-56)72-42-73(72,64-39-50(67(7,8)9)25-28-63(64)72)53-32-49(46-21-17-16-18-22-46)31-51(36-53)68(10,11)12/h16-45H,1-15H3/q+1/t72?,73-/m0/s1
InChIKeyQMDMPCVONUPGSR-JWWNQNKGSA-N
MW976.39 g/mol
LogP19.91
Rot. Bonds10

About CID 167382076

CID 167382076 (PubChem CID 167382076) has the molecular formula C69H75N4O+ and a molecular weight of 976.39 g/mol.

Molecular Properties

Compound NameCID 167382076
PubChem CID167382076
Molecular FormulaC69H75N4O+
Molecular Weight976.39 g/mol
Exact Mass975.59
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cc(C(C)(C)C)cc([N+]67[CH-][N@+]6(c6cc(-c8ccccc8)cc(C(C)(C)C)c6)c6cc(C(C)(C)C)ccc67)c5)cc43)c2)c(C(C)C)c1
InChIInChI=1S/C69H75N4O/c1-43(2)48-33-59(44(3)4)66(60(34-48)45(5)6)47-29-30-70-65(35-47)71-61-24-20-19-23-57(61)58-27-26-55(41-62(58)71)74-56-38-52(69(13,14)15)37-54(40-56)72-42-73(72,64-39-50(67(7,8)9)25-28-63(64)72)53-32-49(46-21-17-16-18-22-46)31-51(36-53)68(10,11)12/h16-45H,1-15H3/q+1/t72?,73-/m0/s1
InChIKeyQMDMPCVONUPGSR-JWWNQNKGSA-N
XLogP19.91
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.39
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167381809
CID 167381809
CID 167381712
CID 167381712
CID 167382443
CID 167382443
CID 167382705
CID 167382705
CID 167381693
CID 167381693
CID 167382638
CID 167382638
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-phenylphenoxy]-7-(2-phenylpropan-2-yl)-9-[4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]carbazole
CID 157148331
9-(4-tert-butyl-2-pyridinyl)-2-[3-tert-butyl-5-[3-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155651105
CID 167382401
CID 167382401
CID 167382438
CID 167382438
CID 167382266
CID 167382266
CID 167381870
CID 167381870

Frequently Asked Questions

What is the IUPAC name of CID 167382076?
The IUPAC name of CID 167382076 (CID 167382076) is not available.
What is the SMILES notation for CID 167382076?
The canonical SMILES for CID 167382076 is CC(C)c1cc(C(C)C)c(-c2ccnc(-n3c4ccccc4c4ccc(Oc5cc(C(C)(C)C)cc([N+]67[CH-][N@+]6(c6cc(-c8ccccc8)cc(C(C)(C)C)c6)c6cc(C(C)(C)C)ccc67)c5)cc43)c2)c(C(C)C)c1.
What is the InChIKey of CID 167382076?
The InChIKey is QMDMPCVONUPGSR-JWWNQNKGSA-N. The full InChI is InChI=1S/C69H75N4O/c1-43(2)48-33-59(44(3)4)66(60(34-48)45(5)6)47-29-30-70-65(35-47)71-61-24-20-19-23-57(61)58-27-26-55(41-62(58)71)74-56-38-52(69(13,14)15)37-54(40-56)72-42-73(72,64-39-50(67(7,8)9)25-28-63(64)72)53-32-49(46-21-17-16-18-22-46)31-51(36-53)68(10,11)12/h16-45H,1-15H3/q+1/t72?,73-/m0/s1.
What are the key properties of CID 167382076?
CID 167382076 has a molecular weight of 976.39 g/mol, XLogP of 19.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382076 is sourced from PubChem (CID 167382076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).