CID 139256222

C83H20N2O2 — CID 139256222

IUPAC—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C83H20N2O2/c1-84-16-82-77-70-63-51-43-34-25-23-24-26-29(25)38-45(43)53-54-46(38)44-35(26)37-33-28(24)31-30-27(23)32-36(34)49(51)57-55-41(32)39(30)47-48-40(31)42(33)56-58-50(37)52(44)64-66(54)75(74(77)65(53)63)79-72(64)69(58)73-62(56)60(48)67-59(47)61(55)71(68(57)70)78(82)76(67)80(73)83(79,82)81(84)19-6-12-22(13-7-19)85(20-8-2-17(14-86)3-9-20)21-10-4-18(15-87)5-11-21/h2-15,81H,16H2,1H3
InChIKeyIWAMKRSHMHWENS-UHFFFAOYSA-N
MW1077.08 g/mol
LogP21.08
Rot. Bonds6

About CID 139256222

CID 139256222 (PubChem CID 139256222) has the molecular formula C83H20N2O2 and a molecular weight of 1077.08 g/mol.

Molecular Properties

Compound NameCID 139256222
PubChem CID139256222
Molecular FormulaC83H20N2O2
Molecular Weight1077.08 g/mol
Exact Mass1076.15
IUPAC Name—
SMILESCN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C83H20N2O2/c1-84-16-82-77-70-63-51-43-34-25-23-24-26-29(25)38-45(43)53-54-46(38)44-35(26)37-33-28(24)31-30-27(23)32-36(34)49(51)57-55-41(32)39(30)47-48-40(31)42(33)56-58-50(37)52(44)64-66(54)75(74(77)65(53)63)79-72(64)69(58)73-62(56)60(48)67-59(47)61(55)71(68(57)70)78(82)76(67)80(73)83(79,82)81(84)19-6-12-22(13-7-19)85(20-8-2-17(14-86)3-9-20)21-10-4-18(15-87)5-11-21/h2-15,81H,16H2,1H3
InChIKeyIWAMKRSHMHWENS-UHFFFAOYSA-N
XLogP21.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.08
LogP ≤ 521.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 139256222?
The IUPAC name of CID 139256222 (CID 139256222) is not available.
What is the SMILES notation for CID 139256222?
The canonical SMILES for CID 139256222 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc(N(c2ccc(C=O)cc2)c2ccc(C=O)cc2)cc1.
What is the InChIKey of CID 139256222?
The InChIKey is IWAMKRSHMHWENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H20N2O2/c1-84-16-82-77-70-63-51-43-34-25-23-24-26-29(25)38-45(43)53-54-46(38)44-35(26)37-33-28(24)31-30-27(23)32-36(34)49(51)57-55-41(32)39(30)47-48-40(31)42(33)56-58-50(37)52(44)64-66(54)75(74(77)65(53)63)79-72(64)69(58)73-62(56)60(48)67-59(47)61(55)71(68(57)70)78(82)76(67)80(73)83(79,82)81(84)19-6-12-22(13-7-19)85(20-8-2-17(14-86)3-9-20)21-10-4-18(15-87)5-11-21/h2-15,81H,16H2,1H3.
What are the key properties of CID 139256222?
CID 139256222 has a molecular weight of 1077.08 g/mol, XLogP of 21.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139256222 is sourced from PubChem (CID 139256222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).