10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C20H12IN — CID 126517456

IUPAC10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESIn1c2ccccc2c2cc3c(ccc4ccccc43)cc21
InChIInChI=1S/C20H12IN/c21-22-19-8-4-3-7-16(19)18-12-17-14(11-20(18)22)10-9-13-5-1-2-6-15(13)17/h1-12H
InChIKeyWYMBSQSDVXUNMR-UHFFFAOYSA-N
MW393.23 g/mol
LogP6.30
Rot. Bonds

About 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 126517456) has the molecular formula C20H12IN and a molecular weight of 393.23 g/mol. Its IUPAC name is 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID126517456
Molecular FormulaC20H12IN
Molecular Weight393.23 g/mol
Exact Mass393.00
IUPAC Name10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESIn1c2ccccc2c2cc3c(ccc4ccccc43)cc21
InChIInChI=1S/C20H12IN/c21-22-19-8-4-3-7-16(19)18-12-17-14(11-20(18)22)10-9-13-5-1-2-6-15(13)17/h1-12H
InChIKeyWYMBSQSDVXUNMR-UHFFFAOYSA-N
XLogP6.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.23
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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naphtho[1,2-b]phenanthrene
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CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
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Frequently Asked Questions

What is the IUPAC name of 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 126517456) is 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is In1c2ccccc2c2cc3c(ccc4ccccc43)cc21.
What is the InChIKey of 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is WYMBSQSDVXUNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12IN/c21-22-19-8-4-3-7-16(19)18-12-17-14(11-20(18)22)10-9-13-5-1-2-6-15(13)17/h1-12H.
What are the key properties of 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 393.23 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-iodo-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 126517456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).