CID 174069072

C33H31B — CID 174069072

IUPAC—
SMILES[B]c1cccc2c1-c1ccccc1C21c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C33H31B/c1-31(2,3)20-14-16-22-23-17-15-21(32(4,5)6)19-28(23)33(27(22)18-20)25-11-8-7-10-24(25)30-26(33)12-9-13-29(30)34/h7-19H,1-6H3
InChIKeyLOBGYLIUOPCVAJ-UHFFFAOYSA-N
MW438.42 g/mol
LogP7.42
Rot. Bonds

About CID 174069072

CID 174069072 (PubChem CID 174069072) has the molecular formula C33H31B and a molecular weight of 438.42 g/mol.

Molecular Properties

Compound NameCID 174069072
PubChem CID174069072
Molecular FormulaC33H31B
Molecular Weight438.42 g/mol
Exact Mass438.25
IUPAC Name—
SMILES[B]c1cccc2c1-c1ccccc1C21c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C33H31B/c1-31(2,3)20-14-16-22-23-17-15-21(32(4,5)6)19-28(23)33(27(22)18-20)25-11-8-7-10-24(25)30-26(33)12-9-13-29(30)34/h7-19H,1-6H3
InChIKeyLOBGYLIUOPCVAJ-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
CID 156687680
CID 156687680
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
CID 168908932
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 174159235
1-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9-dimethylfluorene;3-tert-butyl-9,9-dimethylfluorene;4-tert-butyl-9,9-dimethylfluorene;2-tert-butyl-9,9'-spirobi[fluorene];3-tert-butyl-9,9'-spirobi[fluorene];4-tert-butyl-9,9'-spirobi[fluorene]
CID 165098944
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179

Frequently Asked Questions

What is the IUPAC name of CID 174069072?
The IUPAC name of CID 174069072 (CID 174069072) is not available.
What is the SMILES notation for CID 174069072?
The canonical SMILES for CID 174069072 is [B]c1cccc2c1-c1ccccc1C21c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc21.
What is the InChIKey of CID 174069072?
The InChIKey is LOBGYLIUOPCVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31B/c1-31(2,3)20-14-16-22-23-17-15-21(32(4,5)6)19-28(23)33(27(22)18-20)25-11-8-7-10-24(25)30-26(33)12-9-13-29(30)34/h7-19H,1-6H3.
What are the key properties of CID 174069072?
CID 174069072 has a molecular weight of 438.42 g/mol, XLogP of 7.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069072 is sourced from PubChem (CID 174069072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).