butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane

C43H46HfSi — CID 173020006

IUPACbutane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane
SMILESCc1[cH-]c2ccc3ccccc3c2c1[Si](C)(c1ccccc1)c1c(C)[cH-]c2ccc3ccccc3c12.[CH2-]CCC.[CH2-]CCC.[Hf+4]
InChIInChI=1S/C35H28Si.2C4H9.Hf/c1-23-21-27-19-17-25-11-7-9-15-30(25)32(27)34(23)36(3,29-13-5-4-6-14-29)35-24(2)22-28-20-18-26-12-8-10-16-31(26)33(28)35;2*1-3-4-2;/h4-22H,1-3H3;2*1,3-4H2,2H3;/q-2;2*-1;+4
InChIKeyNQPZOKWHPPNKLA-UHFFFAOYSA-N
MW769.42 g/mol
LogP10.69
Rot. Bonds5

About butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane

butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane (PubChem CID 173020006) has the molecular formula C43H46HfSi and a molecular weight of 769.42 g/mol. Its IUPAC name is butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane.

Molecular Properties

Compound Namebutane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane
PubChem CID173020006
Molecular FormulaC43H46HfSi
Molecular Weight769.42 g/mol
Exact Mass770.28
IUPAC Namebutane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane
SMILESCc1[cH-]c2ccc3ccccc3c2c1[Si](C)(c1ccccc1)c1c(C)[cH-]c2ccc3ccccc3c12.[CH2-]CCC.[CH2-]CCC.[Hf+4]
InChIInChI=1S/C35H28Si.2C4H9.Hf/c1-23-21-27-19-17-25-11-7-9-15-30(25)32(27)34(23)36(3,29-13-5-4-6-14-29)35-24(2)22-28-20-18-26-12-8-10-16-31(26)33(28)35;2*1-3-4-2;/h4-22H,1-3H3;2*1,3-4H2,2H3;/q-2;2*-1;+4
InChIKeyNQPZOKWHPPNKLA-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.42
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane?
The IUPAC name of butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane (CID 173020006) is butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane.
What is the SMILES notation for butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane?
The canonical SMILES for butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane is Cc1[cH-]c2ccc3ccccc3c2c1[Si](C)(c1ccccc1)c1c(C)[cH-]c2ccc3ccccc3c12.[CH2-]CCC.[CH2-]CCC.[Hf+4].
What is the InChIKey of butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane?
The InChIKey is NQPZOKWHPPNKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28Si.2C4H9.Hf/c1-23-21-27-19-17-25-11-7-9-15-30(25)32(27)34(23)36(3,29-13-5-4-6-14-29)35-24(2)22-28-20-18-26-12-8-10-16-31(26)33(28)35;2*1-3-4-2;/h4-22H,1-3H3;2*1,3-4H2,2H3;/q-2;2*-1;+4.
What are the key properties of butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane?
butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane has a molecular weight of 769.42 g/mol, XLogP of 10.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hafnium(4+);methyl-bis(2-methyl-3H-cyclopenta[a]naphthalen-3-id-1-yl)-phenylsilane is sourced from PubChem (CID 173020006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).