CID 171731765

C66H56N4O — CID 171731765

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc7c(cc5-c5ccccc5-c5cccc(-c8ccccc8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C66H56N4O/c1-64(2,3)43-32-35-67-61(36-43)70-58-28-14-13-24-50(58)51-31-30-46(38-60(51)70)71-45-21-15-20-44(37-45)68-41-69-62-47(42-18-9-8-10-19-42)25-16-26-52(62)48-22-11-12-23-49(48)54-39-56-57(66(6,7)34-33-65(56,4)5)40-55(54)53-27-17-29-59(68)63(53)69/h8-32,35-40H,33-34H2,1-7H3
InChIKeyZOPAFWDAWJZFJA-UHFFFAOYSA-N
MW921.20 g/mol
LogP16.62
Rot. Bonds5

About CID 171731765

CID 171731765 (PubChem CID 171731765) has the molecular formula C66H56N4O and a molecular weight of 921.20 g/mol.

Molecular Properties

Compound NameCID 171731765
PubChem CID171731765
Molecular FormulaC66H56N4O
Molecular Weight921.20 g/mol
Exact Mass920.45
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc7c(cc5-c5ccccc5-c5cccc(-c8ccccc8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C66H56N4O/c1-64(2,3)43-32-35-67-61(36-43)70-58-28-14-13-24-50(58)51-31-30-46(38-60(51)70)71-45-21-15-20-44(37-45)68-41-69-62-47(42-18-9-8-10-19-42)25-16-26-52(62)48-22-11-12-23-49(48)54-39-56-57(66(6,7)34-33-65(56,4)5)40-55(54)53-27-17-29-59(68)63(53)69/h8-32,35-40H,33-34H2,1-7H3
InChIKeyZOPAFWDAWJZFJA-UHFFFAOYSA-N
XLogP16.62
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 171731630
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CID 164734024
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CID 171436483
CID 171436483
CID 171048224
CID 171048224
CID 171046778
CID 171046778
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596484
CID 164733892
CID 164733892
CID 171048092
CID 171048092
CID 171047708
CID 171047708
CID 171046870
CID 171046870

Frequently Asked Questions

What is the IUPAC name of CID 171731765?
The IUPAC name of CID 171731765 (CID 171731765) is not available.
What is the SMILES notation for CID 171731765?
The canonical SMILES for CID 171731765 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5cc7c(cc5-c5ccccc5-c5cccc(-c8ccccc8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1.
What is the InChIKey of CID 171731765?
The InChIKey is ZOPAFWDAWJZFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56N4O/c1-64(2,3)43-32-35-67-61(36-43)70-58-28-14-13-24-50(58)51-31-30-46(38-60(51)70)71-45-21-15-20-44(37-45)68-41-69-62-47(42-18-9-8-10-19-42)25-16-26-52(62)48-22-11-12-23-49(48)54-39-56-57(66(6,7)34-33-65(56,4)5)40-55(54)53-27-17-29-59(68)63(53)69/h8-32,35-40H,33-34H2,1-7H3.
What are the key properties of CID 171731765?
CID 171731765 has a molecular weight of 921.20 g/mol, XLogP of 16.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171731765 is sourced from PubChem (CID 171731765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).