CID 139256221

C83H22N2O — CID 139256221

IUPAC—
SMILESCc1ccc(N(c2ccc(C=O)cc2)c2ccc(C3N(C)CC45c6c7c8c9c%10c%11c(c%12c%13c4c4c%14c6c6c%15c7c7c9c9c%10c%10c%16c%11c%12c%11c%12c%13c4c4c%13c%14c6c6c%14c%15c7c7c9c9c%10c%10c%16c%11c%11c%12c4c4c%13c6c6c%14c7c9c7c%10c%11c4c67)C835)cc2)cc1
InChIInChI=1S/C83H22N2O/c1-17-3-9-20(10-4-17)85(21-11-5-18(15-86)6-12-21)22-13-7-19(8-14-22)81-83-79-72-64-52-44-35-26-24-23-25-29(26)38-45-43-34(25)36-32-27(23)30-31-28(24)33-37(35)50(52)58-56-42(33)40(31)48-47-39(30)41(32)55-57-49(36)51(43)63-65-53(45)54(46(38)44)66(64)75(79)74(65)77-70(63)68(57)71-61(55)59(47)67-60(48)62(56)73(69(58)72)80(83)76(67)78(71)82(77,83)16-84(81)2/h3-15,81H,16H2,1-2H3
InChIKeyHPOIEIIMLKGGQZ-UHFFFAOYSA-N
MW1063.10 g/mol
LogP21.57
Rot. Bonds5

About CID 139256221

CID 139256221 (PubChem CID 139256221) has the molecular formula C83H22N2O and a molecular weight of 1063.10 g/mol.

Molecular Properties

Compound NameCID 139256221
PubChem CID139256221
Molecular FormulaC83H22N2O
Molecular Weight1063.10 g/mol
Exact Mass1062.17
IUPAC Name—
SMILESCc1ccc(N(c2ccc(C=O)cc2)c2ccc(C3N(C)CC45c6c7c8c9c%10c%11c(c%12c%13c4c4c%14c6c6c%15c7c7c9c9c%10c%10c%16c%11c%12c%11c%12c%13c4c4c%13c%14c6c6c%14c%15c7c7c9c9c%10c%10c%16c%11c%11c%12c4c4c%13c6c6c%14c7c9c7c%10c%11c4c67)C835)cc2)cc1
InChIInChI=1S/C83H22N2O/c1-17-3-9-20(10-4-17)85(21-11-5-18(15-86)6-12-21)22-13-7-19(8-14-22)81-83-79-72-64-52-44-35-26-24-23-25-29(26)38-45-43-34(25)36-32-27(23)30-31-28(24)33-37(35)50(52)58-56-42(33)40(31)48-47-39(30)41(32)55-57-49(36)51(43)63-65-53(45)54(46(38)44)66(64)75(79)74(65)77-70(63)68(57)71-61(55)59(47)67-60(48)62(56)73(69(58)72)80(83)76(67)78(71)82(77,83)16-84(81)2/h3-15,81H,16H2,1-2H3
InChIKeyHPOIEIIMLKGGQZ-UHFFFAOYSA-N
XLogP21.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.10
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 139256221?
The IUPAC name of CID 139256221 (CID 139256221) is not available.
What is the SMILES notation for CID 139256221?
The canonical SMILES for CID 139256221 is Cc1ccc(N(c2ccc(C=O)cc2)c2ccc(C3N(C)CC45c6c7c8c9c%10c%11c(c%12c%13c4c4c%14c6c6c%15c7c7c9c9c%10c%10c%16c%11c%12c%11c%12c%13c4c4c%13c%14c6c6c%14c%15c7c7c9c9c%10c%10c%16c%11c%11c%12c4c4c%13c6c6c%14c7c9c7c%10c%11c4c67)C835)cc2)cc1.
What is the InChIKey of CID 139256221?
The InChIKey is HPOIEIIMLKGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H22N2O/c1-17-3-9-20(10-4-17)85(21-11-5-18(15-86)6-12-21)22-13-7-19(8-14-22)81-83-79-72-64-52-44-35-26-24-23-25-29(26)38-45-43-34(25)36-32-27(23)30-31-28(24)33-37(35)50(52)58-56-42(33)40(31)48-47-39(30)41(32)55-57-49(36)51(43)63-65-53(45)54(46(38)44)66(64)75(79)74(65)77-70(63)68(57)71-61(55)59(47)67-60(48)62(56)73(69(58)72)80(83)76(67)78(71)82(77,83)16-84(81)2/h3-15,81H,16H2,1-2H3.
What are the key properties of CID 139256221?
CID 139256221 has a molecular weight of 1063.10 g/mol, XLogP of 21.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139256221 is sourced from PubChem (CID 139256221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).