tetraketone

C82H26N2O4 — CID 119098883

IUPAC—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=O)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1
InChIInChI=1S/C82H26N2O4/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)74-66-56-46-37-28-23-19-20-22-26-31-25(20)32-27-21(19)24(28)33-36-35(27)47-41(32)48-42(31)49-43-34(26)44-38-29(22)30(23)39-45(37)55(56)65(73(74)81)61(51(38)39)64-54(44)53(43)63-68(76(86)77(87)71(63)72(64)81)59(49)57(48)67-58(47)60-50(36)52(40(33)46)62(66)70(78(82)88)69(60)75(67)85/h7-14H,1-6H3
InChIKeySBXAHJLLMVGLHM-UHFFFAOYSA-N
MW1103.12 g/mol
LogP18.66
Rot. Bonds2

About tetraketone

tetraketone (PubChem CID 119098883) has the molecular formula C82H26N2O4 and a molecular weight of 1103.12 g/mol.

Molecular Properties

Compound Nametetraketone
PubChem CID119098883
Molecular FormulaC82H26N2O4
Molecular Weight1103.12 g/mol
Exact Mass1102.19
IUPAC Name—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=O)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1
InChIInChI=1S/C82H26N2O4/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)74-66-56-46-37-28-23-19-20-22-26-31-25(20)32-27-21(19)24(28)33-36-35(27)47-41(32)48-42(31)49-43-34(26)44-38-29(22)30(23)39-45(37)55(56)65(73(74)81)61(51(38)39)64-54(44)53(43)63-68(76(86)77(87)71(63)72(64)81)59(49)57(48)67-58(47)60-50(36)52(40(33)46)62(66)70(78(82)88)69(60)75(67)85/h7-14H,1-6H3
InChIKeySBXAHJLLMVGLHM-UHFFFAOYSA-N
XLogP18.66
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.12
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraketone?
The IUPAC name of tetraketone (CID 119098883) is not available.
What is the SMILES notation for tetraketone?
The canonical SMILES for tetraketone is CC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c(=O)c8c9c%10c%11c(=O)c(=O)c%12c4c4c%13c5c5c2c2c%14c6c6c7c8c7c8c9c9c%10c%10c(c%12%11)c4c4c%11c%13c%12c5c2c2c5c%14c6c7c6c8c7c9c(c4%10)c4c%11c%12c2c(c56)c74)C3=O)n1.
What is the InChIKey of tetraketone?
The InChIKey is SBXAHJLLMVGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H26N2O4/c1-79(2,3)15-9-7-11-17(83-15)81-13-14-82(18-12-8-10-16(84-18)80(4,5)6)74-66-56-46-37-28-23-19-20-22-26-31-25(20)32-27-21(19)24(28)33-36-35(27)47-41(32)48-42(31)49-43-34(26)44-38-29(22)30(23)39-45(37)55(56)65(73(74)81)61(51(38)39)64-54(44)53(43)63-68(76(86)77(87)71(63)72(64)81)59(49)57(48)67-58(47)60-50(36)52(40(33)46)62(66)70(78(82)88)69(60)75(67)85/h7-14H,1-6H3.
What are the key properties of tetraketone?
tetraketone has a molecular weight of 1103.12 g/mol, XLogP of 18.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetraketone is sourced from PubChem (CID 119098883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).