10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene

C44H20I4 — CID 164940197

IUPAC10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene
SMILESIc1cc2c3cccc(-c4ccccc4)c3c3cc(I)c4c(I)cc5c6cccc(-c7ccccc7)c6c6cc(I)c1c1c2c3c4c5c61
InChIInChI=1S/C44H20I4/c45-31-17-27-25-15-7-13-23(21-9-3-1-4-10-21)35(25)29-19-33(47)41-32(46)18-28-26-16-8-14-24(22-11-5-2-6-12-22)36(26)30-20-34(48)42(31)44-37(27)39(29)43(41)38(28)40(30)44/h1-20H
InChIKeyCFVGFTQOWFAYIZ-UHFFFAOYSA-N
MW1056.26 g/mol
LogP14.98
Rot. Bonds2

About 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene

10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene (PubChem CID 164940197) has the molecular formula C44H20I4 and a molecular weight of 1056.26 g/mol. Its IUPAC name is 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene.

Molecular Properties

Compound Name10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene
PubChem CID164940197
Molecular FormulaC44H20I4
Molecular Weight1056.26 g/mol
Exact Mass1055.77
IUPAC Name10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene
SMILESIc1cc2c3cccc(-c4ccccc4)c3c3cc(I)c4c(I)cc5c6cccc(-c7ccccc7)c6c6cc(I)c1c1c2c3c4c5c61
InChIInChI=1S/C44H20I4/c45-31-17-27-25-15-7-13-23(21-9-3-1-4-10-21)35(25)29-19-33(47)41-32(46)18-28-26-16-8-14-24(22-11-5-2-6-12-22)36(26)30-20-34(48)42(31)44-37(27)39(29)43(41)38(28)40(30)44/h1-20H
InChIKeyCFVGFTQOWFAYIZ-UHFFFAOYSA-N
XLogP14.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.26
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene?
The IUPAC name of 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene (CID 164940197) is 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene.
What is the SMILES notation for 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene?
The canonical SMILES for 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene is Ic1cc2c3cccc(-c4ccccc4)c3c3cc(I)c4c(I)cc5c6cccc(-c7ccccc7)c6c6cc(I)c1c1c2c3c4c5c61.
What is the InChIKey of 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene?
The InChIKey is CFVGFTQOWFAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20I4/c45-31-17-27-25-15-7-13-23(21-9-3-1-4-10-21)35(25)29-19-33(47)41-32(46)18-28-26-16-8-14-24(22-11-5-2-6-12-22)36(26)30-20-34(48)42(31)44-37(27)39(29)43(41)38(28)40(30)44/h1-20H.
What are the key properties of 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene?
10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene has a molecular weight of 1056.26 g/mol, XLogP of 14.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,23,32-tetraiodo-3,16-diphenylnonacyclo[22.6.2.02,7.08,29.011,28.014,27.015,20.021,26.025,30]dotriaconta-1(30),2(7),3,5,8,10,12,14(27),15(20),16,18,21,23,25,28,31-hexadecaene is sourced from PubChem (CID 164940197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).