5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium

C21H22Hf — CID 175279126

IUPAC5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium
SMILESCC1(C)Cc2cc3c(cc2C1)C(Cc1ccccc1)C=C3.[Hf]
InChIInChI=1S/C21H22.Hf/c1-21(2)13-18-11-17-9-8-16(20(17)12-19(18)14-21)10-15-6-4-3-5-7-15;/h3-9,11-12,16H,10,13-14H2,1-2H3;
InChIKeyKCXDYTOBBIAKQP-UHFFFAOYSA-N
MW452.90 g/mol
LogP5.16
Rot. Bonds2

About 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium

5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium (PubChem CID 175279126) has the molecular formula C21H22Hf and a molecular weight of 452.90 g/mol. Its IUPAC name is 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium.

Molecular Properties

Compound Name5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium
PubChem CID175279126
Molecular FormulaC21H22Hf
Molecular Weight452.90 g/mol
Exact Mass454.12
IUPAC Name5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium
SMILESCC1(C)Cc2cc3c(cc2C1)C(Cc1ccccc1)C=C3.[Hf]
InChIInChI=1S/C21H22.Hf/c1-21(2)13-18-11-17-9-8-16(20(17)12-19(18)14-21)10-15-6-4-3-5-7-15;/h3-9,11-12,16H,10,13-14H2,1-2H3;
InChIKeyKCXDYTOBBIAKQP-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium?
The IUPAC name of 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium (CID 175279126) is 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium.
What is the SMILES notation for 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium?
The canonical SMILES for 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium is CC1(C)Cc2cc3c(cc2C1)C(Cc1ccccc1)C=C3.[Hf].
What is the InChIKey of 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium?
The InChIKey is KCXDYTOBBIAKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22.Hf/c1-21(2)13-18-11-17-9-8-16(20(17)12-19(18)14-21)10-15-6-4-3-5-7-15;/h3-9,11-12,16H,10,13-14H2,1-2H3;.
What are the key properties of 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium?
5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium has a molecular weight of 452.90 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,2-dimethyl-3,5-dihydro-1H-s-indacene;hafnium is sourced from PubChem (CID 175279126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).