CID 119098881

C82H27FN2O2 — CID 119098881

IUPAC—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%13c9c4c4c9c%10c%11c2c2c5c6c7c(c48)c92)C3=O)n1.F
InChIInChI=1S/C82H26N2O2.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)76-70-61-52-43-33-27-21-20-19-23-24-22(21)28(33)36-39-30(24)38-29(23)37-32-25(19)31-26(20)34-35(27)45-51(43)60(61)69(75(76)81)66-56(45)44(34)50-40(31)42-41(32)54-47(37)53-48(38)55-49(39)57(46(36)52)67(70)72(78(82)86)64(55)62(53)71-63(54)65-58(42)59(50)68(66)74(81)73(65)77(71)85;/h7-14H,1-6H3;1H
InChIKeyCTWKVKIYLJDWFM-UHFFFAOYSA-N
MW1091.13 g/mol
LogP20.68
Rot. Bonds2

About CID 119098881

CID 119098881 (PubChem CID 119098881) has the molecular formula C82H27FN2O2 and a molecular weight of 1091.13 g/mol.

Molecular Properties

Compound NameCID 119098881
PubChem CID119098881
Molecular FormulaC82H27FN2O2
Molecular Weight1091.13 g/mol
Exact Mass1090.21
IUPAC Name—
SMILESCC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%13c9c4c4c9c%10c%11c2c2c5c6c7c(c48)c92)C3=O)n1.F
InChIInChI=1S/C82H26N2O2.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)76-70-61-52-43-33-27-21-20-19-23-24-22(21)28(33)36-39-30(24)38-29(23)37-32-25(19)31-26(20)34-35(27)45-51(43)60(61)69(75(76)81)66-56(45)44(34)50-40(31)42-41(32)54-47(37)53-48(38)55-49(39)57(46(36)52)67(70)72(78(82)86)64(55)62(53)71-63(54)65-58(42)59(50)68(66)74(81)73(65)77(71)85;/h7-14H,1-6H3;1H
InChIKeyCTWKVKIYLJDWFM-UHFFFAOYSA-N
XLogP20.68
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.13
LogP ≤ 520.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 119098881?
The IUPAC name of CID 119098881 (CID 119098881) is not available.
What is the SMILES notation for CID 119098881?
The canonical SMILES for CID 119098881 is CC(C)(C)c1cccc(C23C=CC4(c5cccc(C(C)(C)C)n5)c5c2c2c6c(c7c8c9c(=O)c%10c4c4c%11c5c5c2c2c%12c6c6c7c7c8c8c%13c9c%10c9c4c4c%10c%11c%11c5c2c2c5c%12c6c6c7c7c8c8c%13c9c4c4c9c%10c%11c2c2c5c6c7c(c48)c92)C3=O)n1.F.
What is the InChIKey of CID 119098881?
The InChIKey is CTWKVKIYLJDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H26N2O2.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)76-70-61-52-43-33-27-21-20-19-23-24-22(21)28(33)36-39-30(24)38-29(23)37-32-25(19)31-26(20)34-35(27)45-51(43)60(61)69(75(76)81)66-56(45)44(34)50-40(31)42-41(32)54-47(37)53-48(38)55-49(39)57(46(36)52)67(70)72(78(82)86)64(55)62(53)71-63(54)65-58(42)59(50)68(66)74(81)73(65)77(71)85;/h7-14H,1-6H3;1H.
What are the key properties of CID 119098881?
CID 119098881 has a molecular weight of 1091.13 g/mol, XLogP of 20.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098881 is sourced from PubChem (CID 119098881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).