CID 172998921

C55H53Cl2SiZr — CID 172998921

IUPAC—
SMILESCCCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Cl-].[Cl-].[Zr+3].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C43H43.C12H10Si.2ClH.Zr/c1-8-13-29-23-37-34(33-17-11-15-27-14-9-10-16-32(27)33)18-12-19-35(37)41(29)40-26-31(43(5,6)7)25-39-36-24-30(42(2,3)4)21-20-28(36)22-38(39)40;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h9-12,14-26,41H,8,13H2,1-7H3;1-10H;2*1H;/q-1;;;;+3/p-2
InChIKeyFRYYOHIAYYPKKU-UHFFFAOYSA-L
MW904.25 g/mol
LogP7.80
Rot. Bonds6

About CID 172998921

CID 172998921 (PubChem CID 172998921) has the molecular formula C55H53Cl2SiZr and a molecular weight of 904.25 g/mol.

Molecular Properties

Compound NameCID 172998921
PubChem CID172998921
Molecular FormulaC55H53Cl2SiZr
Molecular Weight904.25 g/mol
Exact Mass901.23
IUPAC Name—
SMILESCCCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Cl-].[Cl-].[Zr+3].c1ccc([Si]c2ccccc2)cc1
InChIInChI=1S/C43H43.C12H10Si.2ClH.Zr/c1-8-13-29-23-37-34(33-17-11-15-27-14-9-10-16-32(27)33)18-12-19-35(37)41(29)40-26-31(43(5,6)7)25-39-36-24-30(42(2,3)4)21-20-28(36)22-38(39)40;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h9-12,14-26,41H,8,13H2,1-7H3;1-10H;2*1H;/q-1;;;;+3/p-2
InChIKeyFRYYOHIAYYPKKU-UHFFFAOYSA-L
XLogP7.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.25
LogP ≤ 57.80
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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Related Compounds

CID 172998837
CID 172998837
CID 172998775
CID 172998775
CID 172998907
CID 172998907
1-[1-[2-(4-naphthalen-1-yl-2-propyl-1H-inden-1-yl)propan-2-yl]-2-propyl-1H-inden-4-yl]naphthalene
CID 139962865
3,6-ditert-butyl-1-(4-phenyl-2-propyl-1H-inden-1-yl)-9H-fluorene
CID 157279326
CID 172998719
CID 172998719
CID 172998874
CID 172998874
2,7-ditert-butyl-9-[(2-methyl-7-naphthalen-1-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937143
CID 172998932
CID 172998932
2,7-ditert-butyl-4-naphthalen-1-yl-9-[2-(2-phenyl-1H-inden-1-yl)ethyl]-9H-fluorene
CID 101223256
1,6-ditert-butyl-9H-fluoren-9-ide;hafnium
CID 173107283
1-[2-methyl-1-[2-(2-methyl-4-naphthalen-1-yl-1H-inden-1-yl)propan-2-yl]-1H-inden-4-yl]naphthalene
CID 22994948

Frequently Asked Questions

What is the IUPAC name of CID 172998921?
The IUPAC name of CID 172998921 (CID 172998921) is not available.
What is the SMILES notation for CID 172998921?
The canonical SMILES for CID 172998921 is CCCC1=Cc2c(-c3cccc4ccccc34)cccc2C1c1cc(C(C)(C)C)cc2c1[cH-]c1ccc(C(C)(C)C)cc12.[Cl-].[Cl-].[Zr+3].c1ccc([Si]c2ccccc2)cc1.
What is the InChIKey of CID 172998921?
The InChIKey is FRYYOHIAYYPKKU-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H43.C12H10Si.2ClH.Zr/c1-8-13-29-23-37-34(33-17-11-15-27-14-9-10-16-32(27)33)18-12-19-35(37)41(29)40-26-31(43(5,6)7)25-39-36-24-30(42(2,3)4)21-20-28(36)22-38(39)40;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;;;/h9-12,14-26,41H,8,13H2,1-7H3;1-10H;2*1H;/q-1;;;;+3/p-2.
What are the key properties of CID 172998921?
CID 172998921 has a molecular weight of 904.25 g/mol, XLogP of 7.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172998921 is sourced from PubChem (CID 172998921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).