10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone

C84H66N6O12 — CID 139182083

IUPAC10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
SMILESCC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O
InChIInChI=1S/3C28H22N2O4/c3*1-13(2)29-25(31)19-15-9-5-7-11-17(15)21-24-22(28(34)30(14(3)4)27(21)33)18-12-8-6-10-16(18)20(23(19)24)26(29)32/h3*5-14H,1-4H3
InChIKeyDQOPZKIGQZVASQ-UHFFFAOYSA-N
MW1351.48 g/mol
LogP15.47
Rot. Bonds6

About 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone

10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone (PubChem CID 139182083) has the molecular formula C84H66N6O12 and a molecular weight of 1351.48 g/mol. Its IUPAC name is 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone.

Molecular Properties

Compound Name10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
PubChem CID139182083
Molecular FormulaC84H66N6O12
Molecular Weight1351.48 g/mol
Exact Mass1350.47
IUPAC Name10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
SMILESCC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O
InChIInChI=1S/3C28H22N2O4/c3*1-13(2)29-25(31)19-15-9-5-7-11-17(15)21-24-22(28(34)30(14(3)4)27(21)33)18-12-8-6-10-16(18)20(23(19)24)26(29)32/h3*5-14H,1-4H3
InChIKeyDQOPZKIGQZVASQ-UHFFFAOYSA-N
XLogP15.47
TPSA224.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.48
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone?
The IUPAC name of 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone (CID 139182083) is 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone.
What is the SMILES notation for 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone?
The canonical SMILES for 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone is CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.CC(C)N1C(=O)c2c3ccccc3c3c4c(c5ccccc5c(c24)C1=O)C(=O)N(C(C)C)C3=O.
What is the InChIKey of 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone?
The InChIKey is DQOPZKIGQZVASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H22N2O4/c3*1-13(2)29-25(31)19-15-9-5-7-11-17(15)21-24-22(28(34)30(14(3)4)27(21)33)18-12-8-6-10-16(18)20(23(19)24)26(29)32/h3*5-14H,1-4H3.
What are the key properties of 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone?
10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone has a molecular weight of 1351.48 g/mol, XLogP of 15.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone is sourced from PubChem (CID 139182083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).