13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

C78H110F2N4O2 — CID 132572398

IUPAC13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2c3c(ccc21)N=c1c(F)c2c(c(F)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C78H110F2N4O2/c1-5-9-13-17-21-25-27-31-35-39-47-59(45-37-33-29-23-19-15-11-7-3)57-83-65-51-43-41-49-61(65)69-67(83)55-53-63-75(69)85-77-71(79)74-78(72(80)73(77)81-63)86-76-64(82-74)54-56-68-70(76)62-50-42-44-52-66(62)84(68)58-60(46-38-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-56,59-60H,5-40,45-48,57-58H2,1-4H3
InChIKeyNPEAVZIPCBRMSA-UHFFFAOYSA-N
MW1173.76 g/mol
LogP25.21
Rot. Bonds44

About 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene

13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (PubChem CID 132572398) has the molecular formula C78H110F2N4O2 and a molecular weight of 1173.76 g/mol. Its IUPAC name is 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.

Molecular Properties

Compound Name13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
PubChem CID132572398
Molecular FormulaC78H110F2N4O2
Molecular Weight1173.76 g/mol
Exact Mass1172.86
IUPAC Name13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2c3c(ccc21)N=c1c(F)c2c(c(F)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC(CCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C78H110F2N4O2/c1-5-9-13-17-21-25-27-31-35-39-47-59(45-37-33-29-23-19-15-11-7-3)57-83-65-51-43-41-49-61(65)69-67(83)55-53-63-75(69)85-77-71(79)74-78(72(80)73(77)81-63)86-76-64(82-74)54-56-68-70(76)62-50-42-44-52-66(62)84(68)58-60(46-38-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-56,59-60H,5-40,45-48,57-58H2,1-4H3
InChIKeyNPEAVZIPCBRMSA-UHFFFAOYSA-N
XLogP25.21
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.76
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The IUPAC name of 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene (CID 132572398) is 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene.
What is the SMILES notation for 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The canonical SMILES for 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2c3c(ccc21)N=c1c(F)c2c(c(F)c1O3)=Nc1ccc3c(c1O2)c1ccccc1n3CC(CCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
The InChIKey is NPEAVZIPCBRMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H110F2N4O2/c1-5-9-13-17-21-25-27-31-35-39-47-59(45-37-33-29-23-19-15-11-7-3)57-83-65-51-43-41-49-61(65)69-67(83)55-53-63-75(69)85-77-71(79)74-78(72(80)73(77)81-63)86-76-64(82-74)54-56-68-70(76)62-50-42-44-52-66(62)84(68)58-60(46-38-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-56,59-60H,5-40,45-48,57-58H2,1-4H3.
What are the key properties of 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene?
13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene has a molecular weight of 1173.76 g/mol, XLogP of 25.21, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,31-bis(2-decyltetradecyl)-2,20-difluoro-4,22-dioxa-13,18,31,36-tetrazanonacyclo[19.15.0.03,19.05,17.06,14.07,12.023,35.024,32.025,30]hexatriaconta-1(36),2,5(17),6(14),7,9,11,15,18,20,23(35),24(32),25,27,29,33-hexadecaene is sourced from PubChem (CID 132572398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).