CID 163469491

C67H62IN2O2- — CID 163469491

About CID 163469491

CID 163469491 (PubChem CID 163469491) has the molecular formula C67H62IN2O2- and a molecular weight of 1054.15 g/mol.

Molecular Properties

• Compound Name: CID 163469491
• PubChem CID: 163469491
• Molecular Formula: C67H62IN2O2-
• Molecular Weight: 1054.15 g/mol
• Exact Mass: 1053.39
• IUPAC Name: —
• SMILES: Cc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cccc5c4oc4c(C(C)(C)C)cccc45)cc(C(C)[IH-])c4ccc1c2c43)c1cccc2c1oc1c(C(C)(C)C)cccc12
• InChI: InChI=1S/C67H61IN2O2/c1-38(2)50-36-58(69(54-28-14-12-20-39(54)3)56-30-18-24-46-44-22-16-26-52(66(6,7)8)62(44)71-64(46)56)48-35-33-43-51(41(5)68)37-59(49-34-32-42(50)60(48)61(43)49)70(55-29-15-13-21-40(55)4)57-31-19-25-47-45-23-17-27-53(67(9,10)11)63(45)72-65(47)57/h12-38,41H,1-11H3/q-1
• InChIKey: NOERQERCXGIGFK-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.15
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163469491?

The IUPAC name of CID 163469491 (CID 163469491) is not available.

What is the SMILES notation for CID 163469491?

The canonical SMILES for CID 163469491 is Cc1ccccc1N(c1cc(C(C)C)c2ccc3c(N(c4ccccc4C)c4cccc5c4oc4c(C(C)(C)C)cccc45)cc(C(C)[IH-])c4ccc1c2c43)c1cccc2c1oc1c(C(C)(C)C)cccc12.

What is the InChIKey of CID 163469491?

The InChIKey is NOERQERCXGIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H61IN2O2/c1-38(2)50-36-58(69(54-28-14-12-20-39(54)3)56-30-18-24-46-44-22-16-26-52(66(6,7)8)62(44)71-64(46)56)48-35-33-43-51(41(5)68)37-59(49-34-32-42(50)60(48)61(43)49)70(55-29-15-13-21-40(55)4)57-31-19-25-47-45-23-17-27-53(67(9,10)11)63(45)72-65(47)57/h12-38,41H,1-11H3/q-1.

What are the key properties of CID 163469491?

CID 163469491 has a molecular weight of 1054.15 g/mol, XLogP of 17.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163469491 is sourced from PubChem (CID 163469491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).