9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C40H43IN2 — CID 170234367

IUPAC9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2c(I)c(CC(C)(C)C)c4c5ccccc5n3c4c21
InChIInChI=1S/C40H43IN2/c1-38(2,3)20-23-14-15-25-24(18-23)19-28-35-33-27(16-17-42-35)34(41)30(22-40(7,8)9)32-26-12-10-11-13-31(26)43(37(32)33)36(28)29(25)21-39(4,5)6/h10-19H,20-22H2,1-9H3
InChIKeyVKOHYPAGOYHOCB-UHFFFAOYSA-N
MW678.70 g/mol
LogP11.91
Rot. Bonds3

About 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170234367) has the molecular formula C40H43IN2 and a molecular weight of 678.70 g/mol. Its IUPAC name is 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

Compound Name9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
PubChem CID170234367
Molecular FormulaC40H43IN2
Molecular Weight678.70 g/mol
Exact Mass678.25
IUPAC Name9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2c(I)c(CC(C)(C)C)c4c5ccccc5n3c4c21
InChIInChI=1S/C40H43IN2/c1-38(2,3)20-23-14-15-25-24(18-23)19-28-35-33-27(16-17-42-35)34(41)30(22-40(7,8)9)32-26-12-10-11-13-31(26)43(37(32)33)36(28)29(25)21-39(4,5)6/h10-19H,20-22H2,1-9H3
InChIKeyVKOHYPAGOYHOCB-UHFFFAOYSA-N
XLogP11.91
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene with MolForge

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Related Compounds

20,24-bis(2,2-dimethylpropyl)-9,10-diiodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234395
9,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232699
[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaen-10-yl]phosphane
CID 170234278
5,9,20,24-tetrakis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170234459
6,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233162
CID 174117575
CID 174117575
5-tert-butyl-20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233310
4,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233832
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232753
[20,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaen-6-yl]phosphane
CID 170233170
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372

Frequently Asked Questions

What is the IUPAC name of 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The IUPAC name of 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170234367) is 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.
What is the SMILES notation for 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The canonical SMILES for 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2c(I)c(CC(C)(C)C)c4c5ccccc5n3c4c21.
What is the InChIKey of 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The InChIKey is VKOHYPAGOYHOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43IN2/c1-38(2,3)20-23-14-15-25-24(18-23)19-28-35-33-27(16-17-42-35)34(41)30(22-40(7,8)9)32-26-12-10-11-13-31(26)43(37(32)33)36(28)29(25)21-39(4,5)6/h10-19H,20-22H2,1-9H3.
What are the key properties of 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 678.70 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20,24-tris(2,2-dimethylpropyl)-10-iodo-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).