2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate

C44H54N4O2-2 — CID 22960287

IUPAC2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate
SMILESCC(C)(C)C1CCC2(CC1)Nc1cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC5(CCC(C(C)(C)C)CC5)N6)C4[O-])ccc(c13)N2
InChIInChI=1S/C44H54N4O2/c1-41(2,3)25-17-21-43(22-18-25)45-31-11-7-9-27-29(13-15-33(47-43)35(27)31)37-39(49)38(40(37)50)30-14-16-34-36-28(30)10-8-12-32(36)46-44(48-34)23-19-26(20-24-44)42(4,5)6/h7-16,25-26,37-40,45-48H,17-24H2,1-6H3/q-2
InChIKeyBTUACPWKYOIFAI-UHFFFAOYSA-N
MW670.94 g/mol
LogP8.87
Rot. Bonds2

About 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate

2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate (PubChem CID 22960287) has the molecular formula C44H54N4O2-2 and a molecular weight of 670.94 g/mol. Its IUPAC name is 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate
PubChem CID22960287
Molecular FormulaC44H54N4O2-2
Molecular Weight670.94 g/mol
Exact Mass670.43
IUPAC Name2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate
SMILESCC(C)(C)C1CCC2(CC1)Nc1cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC5(CCC(C(C)(C)C)CC5)N6)C4[O-])ccc(c13)N2
InChIInChI=1S/C44H54N4O2/c1-41(2,3)25-17-21-43(22-18-25)45-31-11-7-9-27-29(13-15-33(47-43)35(27)31)37-39(49)38(40(37)50)30-14-16-34-36-28(30)10-8-12-32(36)46-44(48-34)23-19-26(20-24-44)42(4,5)6/h7-16,25-26,37-40,45-48H,17-24H2,1-6H3/q-2
InChIKeyBTUACPWKYOIFAI-UHFFFAOYSA-N
XLogP8.87
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 58.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate (CID 22960287) is 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate is CC(C)(C)C1CCC2(CC1)Nc1cccc3c(C4C([O-])C(c5ccc6c7c(cccc57)NC5(CCC(C(C)(C)C)CC5)N6)C4[O-])ccc(c13)N2.
What is the InChIKey of 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate?
The InChIKey is BTUACPWKYOIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4O2/c1-41(2,3)25-17-21-43(22-18-25)45-31-11-7-9-27-29(13-15-33(47-43)35(27)31)37-39(49)38(40(37)50)30-14-16-34-36-28(30)10-8-12-32(36)46-44(48-34)23-19-26(20-24-44)42(4,5)6/h7-16,25-26,37-40,45-48H,17-24H2,1-6H3/q-2.
What are the key properties of 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate?
2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate has a molecular weight of 670.94 g/mol, XLogP of 8.87, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4'-tert-butylspiro[1,3-dihydroperimidine-2,1'-cyclohexane]-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 22960287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).