CID 175089961

C41H70N9OZn- — CID 175089961

IUPAC—
SMILESCN(C)C.Oc1ccccc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn]
InChIInChI=1S/C32H55N8.C6H6O.C3H9N.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;7-6-4-2-1-3-5-6;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-5,7H;1-3H3;/q-1;;;
InChIKeyNQRYKYYLEKRWMJ-UHFFFAOYSA-N
MW770.46 g/mol
LogP3.99
Rot. Bonds

About CID 175089961

CID 175089961 (PubChem CID 175089961) has the molecular formula C41H70N9OZn- and a molecular weight of 770.46 g/mol.

Molecular Properties

Compound NameCID 175089961
PubChem CID175089961
Molecular FormulaC41H70N9OZn-
Molecular Weight770.46 g/mol
Exact Mass768.50
IUPAC Name—
SMILESCN(C)C.Oc1ccccc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn]
InChIInChI=1S/C32H55N8.C6H6O.C3H9N.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;7-6-4-2-1-3-5-6;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-5,7H;1-3H3;/q-1;;;
InChIKeyNQRYKYYLEKRWMJ-UHFFFAOYSA-N
XLogP3.99
TPSA119.71 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.46
LogP ≤ 53.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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CID 173214705
gallanyl acetate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
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Frequently Asked Questions

What is the IUPAC name of CID 175089961?
The IUPAC name of CID 175089961 (CID 175089961) is not available.
What is the SMILES notation for CID 175089961?
The canonical SMILES for CID 175089961 is CN(C)C.Oc1ccccc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn].
What is the InChIKey of CID 175089961?
The InChIKey is NQRYKYYLEKRWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.C6H6O.C3H9N.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;7-6-4-2-1-3-5-6;1-4(2)3;/h9,17-40H,1-8,10-16H2;1-5,7H;1-3H3;/q-1;;;.
What are the key properties of CID 175089961?
CID 175089961 has a molecular weight of 770.46 g/mol, XLogP of 3.99, 0 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175089961 is sourced from PubChem (CID 175089961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).