CID 158639732

C57H62Cl2N8O2+2 — CID 158639732

IUPAC—
SMILESClc1ccc2c(c1)cc(CCCn1ccnc1)c1cccnc1[c+]2C1CCNCC1.O=C(OC1CCCCC1)N1CCC(c2c3ncccc3c(CCCn3ccnc3)c[c+]3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36ClN4O2.C25H26ClN4/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27;26-21-5-6-22-20(16-21)15-19(3-2-13-30-14-12-28-17-30)23-4-1-9-29-25(23)24(22)18-7-10-27-11-8-18/h4,9-11,14-15,19-23,27H,1-3,5-8,12-13,16-18H2;1,4-6,9,12,14-18,27H,2-3,7-8,10-11,13H2/q2*+1
InChIKeyIAFOKSPIRWHLCN-UHFFFAOYSA-N
MW962.08 g/mol
LogP13.42
Rot. Bonds11

About CID 158639732

CID 158639732 (PubChem CID 158639732) has the molecular formula C57H62Cl2N8O2+2 and a molecular weight of 962.08 g/mol.

Molecular Properties

Compound NameCID 158639732
PubChem CID158639732
Molecular FormulaC57H62Cl2N8O2+2
Molecular Weight962.08 g/mol
Exact Mass960.44
IUPAC Name—
SMILESClc1ccc2c(c1)cc(CCCn1ccnc1)c1cccnc1[c+]2C1CCNCC1.O=C(OC1CCCCC1)N1CCC(c2c3ncccc3c(CCCn3ccnc3)c[c+]3cc(Cl)ccc23)CC1
InChIInChI=1S/C32H36ClN4O2.C25H26ClN4/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27;26-21-5-6-22-20(16-21)15-19(3-2-13-30-14-12-28-17-30)23-4-1-9-29-25(23)24(22)18-7-10-27-11-8-18/h4,9-11,14-15,19-23,27H,1-3,5-8,12-13,16-18H2;1,4-6,9,12,14-18,27H,2-3,7-8,10-11,13H2/q2*+1
InChIKeyIAFOKSPIRWHLCN-UHFFFAOYSA-N
XLogP13.42
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.08
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158639732?
The IUPAC name of CID 158639732 (CID 158639732) is not available.
What is the SMILES notation for CID 158639732?
The canonical SMILES for CID 158639732 is Clc1ccc2c(c1)cc(CCCn1ccnc1)c1cccnc1[c+]2C1CCNCC1.O=C(OC1CCCCC1)N1CCC(c2c3ncccc3c(CCCn3ccnc3)c[c+]3cc(Cl)ccc23)CC1.
What is the InChIKey of CID 158639732?
The InChIKey is IAFOKSPIRWHLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN4O2.C25H26ClN4/c33-26-10-11-28-25(21-26)20-24(6-5-16-36-19-15-34-22-36)29-9-4-14-35-31(29)30(28)23-12-17-37(18-13-23)32(38)39-27-7-2-1-3-8-27;26-21-5-6-22-20(16-21)15-19(3-2-13-30-14-12-28-17-30)23-4-1-9-29-25(23)24(22)18-7-10-27-11-8-18/h4,9-11,14-15,19-23,27H,1-3,5-8,12-13,16-18H2;1,4-6,9,12,14-18,27H,2-3,7-8,10-11,13H2/q2*+1.
What are the key properties of CID 158639732?
CID 158639732 has a molecular weight of 962.08 g/mol, XLogP of 13.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158639732 is sourced from PubChem (CID 158639732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).