7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C76H62F2N8O8 — CID 163898889

IUPAC7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2cnc3c4c(F)cc5c6c(cnc(c7c(F)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O
InChIInChI=1S/C38H38F2N4O4.C38H24N4O4/c1-3-5-7-9-11-13-15-43-35(45)21-17-25(39)29-31-27(21)23(37(43)47)19-41-33(31)30-26(40)18-22-28-24(20-42-34(29)32(28)30)38(48)44(36(22)46)16-14-12-10-8-6-4-2;43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h17-20H,3-16H2,1-2H3;1-14,19-20H,15-18H2
InChIKeyQIBGGPTXXPZRNH-UHFFFAOYSA-N
MW1253.38 g/mol
LogP14.92
Rot. Bonds20

About 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 163898889) has the molecular formula C76H62F2N8O8 and a molecular weight of 1253.38 g/mol. Its IUPAC name is 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
PubChem CID163898889
Molecular FormulaC76H62F2N8O8
Molecular Weight1253.38 g/mol
Exact Mass1252.47
IUPAC Name7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCN1C(=O)c2cnc3c4c(F)cc5c6c(cnc(c7c(F)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O
InChIInChI=1S/C38H38F2N4O4.C38H24N4O4/c1-3-5-7-9-11-13-15-43-35(45)21-17-25(39)29-31-27(21)23(37(43)47)19-41-33(31)30-26(40)18-22-28-24(20-42-34(29)32(28)30)38(48)44(36(22)46)16-14-12-10-8-6-4-2;43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h17-20H,3-16H2,1-2H3;1-14,19-20H,15-18H2
InChIKeyQIBGGPTXXPZRNH-UHFFFAOYSA-N
XLogP14.92
TPSA201.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.38
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 163898889) is 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCCCCCN1C(=O)c2cnc3c4c(F)cc5c6c(cnc(c7c(F)cc(c2c37)C1=O)c64)C(=O)N(CCCCCCCC)C5=O.O=C1c2ccc3c4ncc5c6c(ccc(c7ncc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O.
What is the InChIKey of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
The InChIKey is QIBGGPTXXPZRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O4.C38H24N4O4/c1-3-5-7-9-11-13-15-43-35(45)21-17-25(39)29-31-27(21)23(37(43)47)19-41-33(31)30-26(40)18-22-28-24(20-42-34(29)32(28)30)38(48)44(36(22)46)16-14-12-10-8-6-4-2;43-35-25-13-11-23-31-29(25)27(37(45)41(35)17-15-21-7-3-1-4-8-21)19-39-33(31)24-12-14-26-30-28(20-40-34(23)32(24)30)38(46)42(36(26)44)18-16-22-9-5-2-6-10-22/h17-20H,3-16H2,1-2H3;1-14,19-20H,15-18H2.
What are the key properties of 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?
7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 1253.38 g/mol, XLogP of 14.92, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2-phenylethyl)-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone;14,26-difluoro-7,18-dioctyl-7,11,18,22-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 163898889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).