CID 119098882

C82H27FN2O4 — CID 119098882

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.F
InChIInChI=1S/C82H26N2O4.FH/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;1H
InChIKeyOQDZZTVCVHDFFF-UHFFFAOYSA-N
MW1123.13 g/mol
LogP18.81
Rot. Bonds2

About CID 119098882

CID 119098882 (PubChem CID 119098882) has the molecular formula C82H27FN2O4 and a molecular weight of 1123.13 g/mol.

Molecular Properties

Compound NameCID 119098882
PubChem CID119098882
Molecular FormulaC82H27FN2O4
Molecular Weight1123.13 g/mol
Exact Mass1122.20
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.F
InChIInChI=1S/C82H26N2O4.FH/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;1H
InChIKeyOQDZZTVCVHDFFF-UHFFFAOYSA-N
XLogP18.81
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.13
LogP ≤ 518.81
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 CID 119098882?
The IUPAC name of CID 119098882 (CID 119098882) is not available.
What is the SMILES notation for CID 119098882?
The canonical SMILES for CID 119098882 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.F.
What is the InChIKey of CID 119098882?
The InChIKey is OQDZZTVCVHDFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H26N2O4.FH/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;1H.
What are the key properties of CID 119098882?
CID 119098882 has a molecular weight of 1123.13 g/mol, XLogP of 18.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098882 is sourced from PubChem (CID 119098882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).