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

C39H42N2 — CID 170233310

IUPAC5-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
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2ccc4c5cc(C(C)(C)C)ccc5n3c4c21
InChIInChI=1S/C39H42N2/c1-37(2,3)21-23-10-13-27-25(18-23)19-30-34-33-24(16-17-40-34)11-14-28-29-20-26(39(7,8)9)12-15-32(29)41(36(28)33)35(30)31(27)22-38(4,5)6/h10-20H,21-22H2,1-9H3
InChIKeyQBGYVQYJAAHLHO-UHFFFAOYSA-N
MW538.78 g/mol
LogP11.01
Rot. Bonds2

About 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

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 (PubChem CID 170233310) has the molecular formula C39H42N2 and a molecular weight of 538.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID170233310
Molecular FormulaC39H42N2
Molecular Weight538.78 g/mol
Exact Mass538.33
IUPAC Name5-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
SMILESCC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2ccc4c5cc(C(C)(C)C)ccc5n3c4c21
InChIInChI=1S/C39H42N2/c1-37(2,3)21-23-10-13-27-25(18-23)19-30-34-33-24(16-17-40-34)11-14-28-29-20-26(39(7,8)9)12-15-32(29)41(36(28)33)35(30)31(27)22-38(4,5)6/h10-20H,21-22H2,1-9H3
InChIKeyQBGYVQYJAAHLHO-UHFFFAOYSA-N
XLogP11.01
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Cc1ccc2c(CC(C)(C)C)c3c(cc2c1)c1nccc2ccc4c5cc(C(C)(C)C)ccc5n3c4c21.
What is the InChIKey of 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?
The InChIKey is QBGYVQYJAAHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2/c1-37(2,3)21-23-10-13-27-25(18-23)19-30-34-33-24(16-17-40-34)11-14-28-29-20-26(39(7,8)9)12-15-32(29)41(36(28)33)35(30)31(27)22-38(4,5)6/h10-20H,21-22H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 538.78 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170233310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).