5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene

C36H23I — CID 166723682

IUPAC5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene
SMILESCc1c2c(c3ccc4c5ccccc5c5ccc6c7ccccc7c(CI)c7c1c3c4c5c67)C=CCC2
InChIInChI=1S/C36H23I/c1-19-20-8-2-3-9-21(20)26-14-15-27-22-10-4-5-11-23(22)28-16-17-29-24-12-6-7-13-25(24)30(18-37)36-31(19)32(26)33(27)34(28)35(29)36/h3-7,9-17H,2,8,18H2,1H3
InChIKeyIYBCWMPCZBXVKE-UHFFFAOYSA-N
MW582.48 g/mol
LogP10.84
Rot. Bonds1

About 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene

5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene (PubChem CID 166723682) has the molecular formula C36H23I and a molecular weight of 582.48 g/mol. Its IUPAC name is 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene.

Molecular Properties

Compound Name5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene
PubChem CID166723682
Molecular FormulaC36H23I
Molecular Weight582.48 g/mol
Exact Mass582.08
IUPAC Name5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene
SMILESCc1c2c(c3ccc4c5ccccc5c5ccc6c7ccccc7c(CI)c7c1c3c4c5c67)C=CCC2
InChIInChI=1S/C36H23I/c1-19-20-8-2-3-9-21(20)26-14-15-27-22-10-4-5-11-23(22)28-16-17-29-24-12-6-7-13-25(24)30(18-37)36-31(19)32(26)33(27)34(28)35(29)36/h3-7,9-17H,2,8,18H2,1H3
InChIKeyIYBCWMPCZBXVKE-UHFFFAOYSA-N
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.48
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene with MolForge

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Related Compounds

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CID 175958969
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Frequently Asked Questions

What is the IUPAC name of 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene?
The IUPAC name of 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene (CID 166723682) is 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene.
What is the SMILES notation for 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene?
The canonical SMILES for 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene is Cc1c2c(c3ccc4c5ccccc5c5ccc6c7ccccc7c(CI)c7c1c3c4c5c67)C=CCC2.
What is the InChIKey of 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene?
The InChIKey is IYBCWMPCZBXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23I/c1-19-20-8-2-3-9-21(20)26-14-15-27-22-10-4-5-11-23(22)28-16-17-29-24-12-6-7-13-25(24)30(18-37)36-31(19)32(26)33(27)34(28)35(29)36/h3-7,9-17H,2,8,18H2,1H3.
What are the key properties of 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene?
5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene has a molecular weight of 582.48 g/mol, XLogP of 10.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-32-methylnonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.025,34.026,31]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,31,33-hexadecaene is sourced from PubChem (CID 166723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).