5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

C48H60N6 — CID 140917962

IUPAC5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2nc3c(nc12)c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc1c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc31
InChIInChI=1S/C48H60N6/c1-43(2,3)25-19-20-26(44(4,5)6)32-31(25)49-37-38(50-32)40-42(54-36-30(48(16,17)18)24-23-29(35(36)52-40)47(13,14)15)41-39(37)51-33-27(45(7,8)9)21-22-28(34(33)53-41)46(10,11)12/h19-24H,1-18H3
InChIKeyGSDWRKITPHSACH-UHFFFAOYSA-N
MW721.05 g/mol
LogP12.76
Rot. Bonds

About 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene

5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (PubChem CID 140917962) has the molecular formula C48H60N6 and a molecular weight of 721.05 g/mol. Its IUPAC name is 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
PubChem CID140917962
Molecular FormulaC48H60N6
Molecular Weight721.05 g/mol
Exact Mass720.49
IUPAC Name5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c2nc3c(nc12)c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc1c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc31
InChIInChI=1S/C48H60N6/c1-43(2,3)25-19-20-26(44(4,5)6)32-31(25)49-37-38(50-32)40-42(54-36-30(48(16,17)18)24-23-29(35(36)52-40)47(13,14)15)41-39(37)51-33-27(45(7,8)9)21-22-28(34(33)53-41)46(10,11)12/h19-24H,1-18H3
InChIKeyGSDWRKITPHSACH-UHFFFAOYSA-N
XLogP12.76
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.05
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The IUPAC name of 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene (CID 140917962) is 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene.
What is the SMILES notation for 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The canonical SMILES for 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is CC(C)(C)c1ccc(C(C)(C)C)c2nc3c(nc12)c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc1c1nc2c(C(C)(C)C)ccc(C(C)(C)C)c2nc31.
What is the InChIKey of 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
The InChIKey is GSDWRKITPHSACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N6/c1-43(2,3)25-19-20-26(44(4,5)6)32-31(25)49-37-38(50-32)40-42(54-36-30(48(16,17)18)24-23-29(35(36)52-40)47(13,14)15)41-39(37)51-33-27(45(7,8)9)21-22-28(34(33)53-41)46(10,11)12/h19-24H,1-18H3.
What are the key properties of 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene?
5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene has a molecular weight of 721.05 g/mol, XLogP of 12.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,15,18,25,28-hexatert-butyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene is sourced from PubChem (CID 140917962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).