4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C19H10I2N2 — CID 135172309

IUPAC4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESIc1ccc2c3ccccc3n3c4cccc(I)c4nc3c2c1
InChIInChI=1S/C19H10I2N2/c20-11-8-9-12-13-4-1-2-6-16(13)23-17-7-3-5-15(21)18(17)22-19(23)14(12)10-11/h1-10H
InChIKeyADFBRSRQCIGUBZ-UHFFFAOYSA-N
MW520.11 g/mol
LogP6.00
Rot. Bonds

About 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 135172309) has the molecular formula C19H10I2N2 and a molecular weight of 520.11 g/mol. Its IUPAC name is 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID135172309
Molecular FormulaC19H10I2N2
Molecular Weight520.11 g/mol
Exact Mass519.89
IUPAC Name4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESIc1ccc2c3ccccc3n3c4cccc(I)c4nc3c2c1
InChIInChI=1S/C19H10I2N2/c20-11-8-9-12-13-4-1-2-6-16(13)23-17-7-3-5-15(21)18(17)22-19(23)14(12)10-11/h1-10H
InChIKeyADFBRSRQCIGUBZ-UHFFFAOYSA-N
XLogP6.00
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.11
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 135172309) is 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is Ic1ccc2c3ccccc3n3c4cccc(I)c4nc3c2c1.
What is the InChIKey of 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is ADFBRSRQCIGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10I2N2/c20-11-8-9-12-13-4-1-2-6-16(13)23-17-7-3-5-15(21)18(17)22-19(23)14(12)10-11/h1-10H.
What are the key properties of 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 520.11 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-diiodo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 135172309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).