CID 119098884

C82H26N2O2 — CID 119098884

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
InChIInChI=1S/C82H26N2O2/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
InChIKeyNMGLWJLJRGUCJE-UHFFFAOYSA-N
MW1071.12 g/mol
LogP20.53
Rot. Bonds2

About CID 119098884

CID 119098884 (PubChem CID 119098884) has the molecular formula C82H26N2O2 and a molecular weight of 1071.12 g/mol.

Molecular Properties

Compound NameCID 119098884
PubChem CID119098884
Molecular FormulaC82H26N2O2
Molecular Weight1071.12 g/mol
Exact Mass1070.20
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
InChIInChI=1S/C82H26N2O2/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
InChIKeyNMGLWJLJRGUCJE-UHFFFAOYSA-N
XLogP20.53
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.12
LogP ≤ 520.53
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 119098884?
The IUPAC name of CID 119098884 (CID 119098884) is not available.
What is the SMILES notation for CID 119098884?
The canonical SMILES for CID 119098884 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.
What is the InChIKey of CID 119098884?
The InChIKey is NMGLWJLJRGUCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H26N2O2/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.
What are the key properties of CID 119098884?
CID 119098884 has a molecular weight of 1071.12 g/mol, XLogP of 20.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119098884 is sourced from PubChem (CID 119098884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).