9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene

C36H34N4 — CID 90336854

IUPAC9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c5c42)C(C)(C)c1cncnc1-6)C(C)(C)c1cncnc1-3
InChIInChI=1S/C36H34N4/c1-17(2)19-9-23-30-22(12-26-31(23)33-27(36(26,7)8)13-37-15-39-33)20(18(3)4)10-24-29(30)21(19)11-25-32(24)34-28(35(25,5)6)14-38-16-40-34/h9-18H,1-8H3
InChIKeyTXUALZSEAOKRRG-UHFFFAOYSA-N
MW522.70 g/mol
LogP9.02
Rot. Bonds2

About 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene

9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene (PubChem CID 90336854) has the molecular formula C36H34N4 and a molecular weight of 522.70 g/mol. Its IUPAC name is 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene.

Molecular Properties

Compound Name9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene
PubChem CID90336854
Molecular FormulaC36H34N4
Molecular Weight522.70 g/mol
Exact Mass522.28
IUPAC Name9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c5c42)C(C)(C)c1cncnc1-6)C(C)(C)c1cncnc1-3
InChIInChI=1S/C36H34N4/c1-17(2)19-9-23-30-22(12-26-31(23)33-27(36(26,7)8)13-37-15-39-33)20(18(3)4)10-24-29(30)21(19)11-25-32(24)34-28(35(25,5)6)14-38-16-40-34/h9-18H,1-8H3
InChIKeyTXUALZSEAOKRRG-UHFFFAOYSA-N
XLogP9.02
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene?
The IUPAC name of 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene (CID 90336854) is 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene.
What is the SMILES notation for 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene?
The canonical SMILES for 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c5c42)C(C)(C)c1cncnc1-6)C(C)(C)c1cncnc1-3.
What is the InChIKey of 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene?
The InChIKey is TXUALZSEAOKRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4/c1-17(2)19-9-23-30-22(12-26-31(23)33-27(36(26,7)8)13-37-15-39-33)20(18(3)4)10-24-29(30)21(19)11-25-32(24)34-28(35(25,5)6)14-38-16-40-34/h9-18H,1-8H3.
What are the key properties of 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene?
9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene has a molecular weight of 522.70 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,23,23-tetramethyl-13,27-di(propan-2-yl)-4,6,18,20-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1,3,5,7,10,12,14,16(24),17,19,21,25,27,29-tetradecaene is sourced from PubChem (CID 90336854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).