12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene

C34H30N2 — CID 132549358

IUPAC12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
SMILESCC(C)(C)c1cc2c3cc4cccnc4c4cc(C(C)(C)C)cc(c5cc6cccnc6c(c1)c25)c34
InChIInChI=1S/C34H30N2/c1-33(2,3)21-15-25-23-13-20-10-8-12-36-32(20)28-18-22(34(4,5)6)16-26(30(23)28)24-14-19-9-7-11-35-31(19)27(17-21)29(24)25/h7-18H,1-6H3
InChIKeyRCRWOFCYQRGWTM-UHFFFAOYSA-N
MW466.63 g/mol
LogP9.43
Rot. Bonds

About 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene

12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene (PubChem CID 132549358) has the molecular formula C34H30N2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene.

Molecular Properties

Compound Name12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
PubChem CID132549358
Molecular FormulaC34H30N2
Molecular Weight466.63 g/mol
Exact Mass466.24
IUPAC Name12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene
SMILESCC(C)(C)c1cc2c3cc4cccnc4c4cc(C(C)(C)C)cc(c5cc6cccnc6c(c1)c25)c34
InChIInChI=1S/C34H30N2/c1-33(2,3)21-15-25-23-13-20-10-8-12-36-32(20)28-18-22(34(4,5)6)16-26(30(23)28)24-14-19-9-7-11-35-31(19)27(17-21)29(24)25/h7-18H,1-6H3
InChIKeyRCRWOFCYQRGWTM-UHFFFAOYSA-N
XLogP9.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 59.43
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'}

Analyze 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene?
The IUPAC name of 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene (CID 132549358) is 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene.
What is the SMILES notation for 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene?
The canonical SMILES for 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene is CC(C)(C)c1cc2c3cc4cccnc4c4cc(C(C)(C)C)cc(c5cc6cccnc6c(c1)c25)c34.
What is the InChIKey of 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene?
The InChIKey is RCRWOFCYQRGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2/c1-33(2,3)21-15-25-23-13-20-10-8-12-36-32(20)28-18-22(34(4,5)6)16-26(30(23)28)24-14-19-9-7-11-35-31(19)27(17-21)29(24)25/h7-18H,1-6H3.
What are the key properties of 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene?
12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene has a molecular weight of 466.63 g/mol, XLogP of 9.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-ditert-butyl-8,21-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15(27),16,18,20,22,24-tetradecaene is sourced from PubChem (CID 132549358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).