7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile

C46H44N4O4 — CID 87585423

IUPAC7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile
SMILESC=C[C@@H](C)CCC(C(C)C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC[C@H](C)C=C)C(C)C)C5=O
InChIInChI=1S/C46H44N4O4/c1-9-25(7)11-17-35(23(3)4)49-43(51)31-15-13-29-38-28(22-48)20-34-40-32(44(52)50(46(34)54)36(24(5)6)18-12-26(8)10-2)16-14-30(42(38)40)37-27(21-47)19-33(45(49)53)39(31)41(29)37/h9-10,13-16,19-20,23-26,35-36H,1-2,11-12,17-18H2,3-8H3/t25-,26-,35?,36?/m1/s1
InChIKeyKGZLHBKUYUWVCE-SBMJLFARSA-N
MW716.88 g/mol
LogP9.93
Rot. Bonds12

About 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile

7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile (PubChem CID 87585423) has the molecular formula C46H44N4O4 and a molecular weight of 716.88 g/mol. Its IUPAC name is 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile.

Molecular Properties

Compound Name7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile
PubChem CID87585423
Molecular FormulaC46H44N4O4
Molecular Weight716.88 g/mol
Exact Mass716.34
IUPAC Name7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile
SMILESC=C[C@@H](C)CCC(C(C)C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC[C@H](C)C=C)C(C)C)C5=O
InChIInChI=1S/C46H44N4O4/c1-9-25(7)11-17-35(23(3)4)49-43(51)31-15-13-29-38-28(22-48)20-34-40-32(44(52)50(46(34)54)36(24(5)6)18-12-26(8)10-2)16-14-30(42(38)40)37-27(21-47)19-33(45(49)53)39(31)41(29)37/h9-10,13-16,19-20,23-26,35-36H,1-2,11-12,17-18H2,3-8H3/t25-,26-,35?,36?/m1/s1
InChIKeyKGZLHBKUYUWVCE-SBMJLFARSA-N
XLogP9.93
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile?
The IUPAC name of 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile (CID 87585423) is 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile.
What is the SMILES notation for 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile?
The canonical SMILES for 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile is C=C[C@@H](C)CCC(C(C)C)N1C(=O)c2ccc3c4c(C#N)cc5c6c(ccc(c7c(C#N)cc(c2c37)C1=O)c64)C(=O)N(C(CC[C@H](C)C=C)C(C)C)C5=O.
What is the InChIKey of 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile?
The InChIKey is KGZLHBKUYUWVCE-SBMJLFARSA-N. The full InChI is InChI=1S/C46H44N4O4/c1-9-25(7)11-17-35(23(3)4)49-43(51)31-15-13-29-38-28(22-48)20-34-40-32(44(52)50(46(34)54)36(24(5)6)18-12-26(8)10-2)16-14-30(42(38)40)37-27(21-47)19-33(45(49)53)39(31)41(29)37/h9-10,13-16,19-20,23-26,35-36H,1-2,11-12,17-18H2,3-8H3/t25-,26-,35?,36?/m1/s1.
What are the key properties of 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile?
7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile has a molecular weight of 716.88 g/mol, XLogP of 9.93, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis[(6S)-2,6-dimethyloct-7-en-3-yl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[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-11,22-dicarbonitrile is sourced from PubChem (CID 87585423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).