2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole

C32H31Cl2NZr — CID 168786497

IUPAC2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
SMILESCCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H18N.C9H13.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-2-3-6-9-7-4-5-8-9;;;/h3-14H,1-2H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIBCFJBNVOYNHME-UHFFFAOYSA-L
MW591.74 g/mol
LogP10.30
Rot. Bonds4

About 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole

2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole (PubChem CID 168786497) has the molecular formula C32H31Cl2NZr and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole.

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
PubChem CID168786497
Molecular FormulaC32H31Cl2NZr
Molecular Weight591.74 g/mol
Exact Mass589.09
IUPAC Name2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole
SMILESCCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C23H18N.C9H13.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-2-3-6-9-7-4-5-8-9;;;/h3-14H,1-2H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIBCFJBNVOYNHME-UHFFFAOYSA-L
XLogP10.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole?
The IUPAC name of 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole (CID 168786497) is 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole.
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole is CCCCc1cc[cH-]c1.Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole?
The InChIKey is IBCFJBNVOYNHME-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H18N.C9H13.2ClH.Zr/c1-15-12-16-6-5-8-18(20(16)13-15)17-10-11-23-21(14-17)19-7-3-4-9-22(19)24(23)2;1-2-3-6-9-7-4-5-8-9;;;/h3-14H,1-2H3;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole?
2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole has a molecular weight of 591.74 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;dichlorozirconium(2+);9-methyl-3-(2-methyl-1H-inden-1-id-4-yl)carbazole is sourced from PubChem (CID 168786497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).