9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene

C36H33N — CID 58835648

IUPAC9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]c(-c6cccc7ccccc67)cc5c(c1)c2c34
InChIInChI=1S/C36H33N/c1-35(2,3)24-16-22-14-15-23-17-25(36(4,5)6)19-30-33(23)32(22)28(18-24)29-20-31(37-34(29)30)27-13-9-11-21-10-7-8-12-26(21)27/h7-20,37H,1-6H3
InChIKeyMBBCLMAPNYGWNN-UHFFFAOYSA-N
MW479.67 g/mol
LogP10.48
Rot. Bonds1

About 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene

9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 58835648) has the molecular formula C36H33N and a molecular weight of 479.67 g/mol. Its IUPAC name is 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene
PubChem CID58835648
Molecular FormulaC36H33N
Molecular Weight479.67 g/mol
Exact Mass479.26
IUPAC Name9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]c(-c6cccc7ccccc67)cc5c(c1)c2c34
InChIInChI=1S/C36H33N/c1-35(2,3)24-16-22-14-15-23-17-25(36(4,5)6)19-30-33(23)32(22)28(18-24)29-20-31(37-34(29)30)27-13-9-11-21-10-7-8-12-26(21)27/h7-20,37H,1-6H3
InChIKeyMBBCLMAPNYGWNN-UHFFFAOYSA-N
XLogP10.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene?
The IUPAC name of 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene (CID 58835648) is 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene.
What is the SMILES notation for 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene?
The canonical SMILES for 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]c(-c6cccc7ccccc67)cc5c(c1)c2c34.
What is the InChIKey of 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene?
The InChIKey is MBBCLMAPNYGWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N/c1-35(2,3)24-16-22-14-15-23-17-25(36(4,5)6)19-30-33(23)32(22)28(18-24)29-20-31(37-34(29)30)27-13-9-11-21-10-7-8-12-26(21)27/h7-20,37H,1-6H3.
What are the key properties of 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene?
9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 479.67 g/mol, XLogP of 10.48, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-4-naphthalen-1-yl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 58835648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).