3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium

C24H35INdO — CID 87970987

IUPAC3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C.[Nd]
InChIInChI=1S/C24H35IO.Nd/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;
InChIKeyMSVACWXCKBBMMU-UHFFFAOYSA-N
MW610.69 g/mol
LogP7.33
Rot. Bonds2

About 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium

3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium (PubChem CID 87970987) has the molecular formula C24H35INdO and a molecular weight of 610.69 g/mol. Its IUPAC name is 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium.

Molecular Properties

Compound Name3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium
PubChem CID87970987
Molecular FormulaC24H35INdO
Molecular Weight610.69 g/mol
Exact Mass608.08
IUPAC Name3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium
SMILESCC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C.[Nd]
InChIInChI=1S/C24H35IO.Nd/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;
InChIKeyMSVACWXCKBBMMU-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane
CID 22065614
2,2-Bis(2-butyl-3,4,5,5-tetramethylcyclopenta-1,3-dien-1-yl)oxolane
CID 22065618
3-Iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 22286650
3-Iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
CID 22286651
3-Methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 22286654
3-Methyl-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
CID 22286655
2-Methyl-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 87913141
2-Methyl-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane
CID 87913142
2-Iodo-2,3-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 87913143
2,2-Bis(3,4,5,5-tetramethyl-2-propan-2-ylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 87933255
2,2-Bis(2-butyl-3,4,5,5-tetramethylcyclopenta-1,3-dien-1-yl)oxolane;samarium
CID 87933258
1,3-Ditert-butylspiro[2,4,5,6-tetrahydroindene-7,2'-oxolane]
CID 118314314

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium?
The IUPAC name of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium (CID 87970987) is 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium.
What is the SMILES notation for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium?
The canonical SMILES for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium is CC1=C(C)C(C)(C)C(C2(C3=C(C)C(C)=C(C)C3(C)C)OCCC2I)=C1C.[Nd].
What is the InChIKey of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium?
The InChIKey is MSVACWXCKBBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35IO.Nd/c1-13-15(3)20(22(7,8)17(13)5)24(19(25)11-12-26-24)21-16(4)14(2)18(6)23(21,9)10;/h19H,11-12H2,1-10H3;.
What are the key properties of 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium?
3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium has a molecular weight of 610.69 g/mol, XLogP of 7.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2,2-bis(2,3,4,5,5-pentamethylcyclopenta-1,3-dien-1-yl)oxolane;neodymium is sourced from PubChem (CID 87970987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).