5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene

C36H34N4 — CID 90336860

IUPAC5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)C(C)(C)c1cncnc1-5)C(C)(C)c1cncnc1-2
InChIInChI=1S/C36H34N4/c1-17(2)19-9-23-29-26(36(7,8)27-13-37-15-39-33(23)27)12-22-20(18(3)4)10-24-30-25(11-21(19)31(29)32(22)30)35(5,6)28-14-38-16-40-34(24)28/h9-18H,1-8H3
InChIKeyDKRTUHIDAWPJFB-UHFFFAOYSA-N
MW522.70 g/mol
LogP9.02
Rot. Bonds2

About 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene

5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene (PubChem CID 90336860) has the molecular formula C36H34N4 and a molecular weight of 522.70 g/mol. Its IUPAC name is 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene
PubChem CID90336860
Molecular FormulaC36H34N4
Molecular Weight522.70 g/mol
Exact Mass522.28
IUPAC Name5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene
SMILESCC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)C(C)(C)c1cncnc1-5)C(C)(C)c1cncnc1-2
InChIInChI=1S/C36H34N4/c1-17(2)19-9-23-29-26(36(7,8)27-13-37-15-39-33(23)27)12-22-20(18(3)4)10-24-30-25(11-21(19)31(29)32(22)30)35(5,6)28-14-38-16-40-34(24)28/h9-18H,1-8H3
InChIKeyDKRTUHIDAWPJFB-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 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene?
The IUPAC name of 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene (CID 90336860) is 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene.
What is the SMILES notation for 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene?
The canonical SMILES for 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene is CC(C)c1cc2c3c(cc4c(C(C)C)cc5c6c(cc1c3c46)C(C)(C)c1cncnc1-5)C(C)(C)c1cncnc1-2.
What is the InChIKey of 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene?
The InChIKey is DKRTUHIDAWPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4/c1-17(2)19-9-23-29-26(36(7,8)27-13-37-15-39-33(23)27)12-22-20(18(3)4)10-24-30-25(11-21(19)31(29)32(22)30)35(5,6)28-14-38-16-40-34(24)28/h9-18H,1-8H3.
What are the key properties of 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene?
5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-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 5,5,18,18-tetramethyl-14,27-di(propan-2-yl)-8,10,21,23-tetrazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1,3(12),4(30),6,8,10,13,15,17(29),19,21,23,25,27-tetradecaene is sourced from PubChem (CID 90336860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).