9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate

C115H119N3O4 — CID 91430925

IUPAC9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1ccn(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]ccc5c(c1)c2c34.COC(=O)/C(C)=C\c1cc2cc(C(C)(C)C)cc3ccc4cc(C(C)(C)C)cc1c4c32.COC(=O)c1cc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c2[nH]1)c5c43
InChIInChI=1S/C32H31N.C29H32O2.C28H29NO2.C26H27N/c1-31(2,3)22-16-20-12-13-21-17-23(32(4,5)6)19-27-29(21)28(20)26(18-22)25-14-15-33(30(25)27)24-10-8-7-9-11-24;1-17(27(30)31-8)11-20-12-21-15-22(28(2,3)4)13-18-9-10-19-14-23(29(5,6)7)16-24(20)26(19)25(18)21;1-27(2,3)17-10-15-8-9-16-11-18(28(4,5)6)13-21-24(16)23(15)19(12-17)20-14-22(26(30)31-7)29-25(20)21;1-25(2,3)17-11-15-7-8-16-12-18(26(4,5)6)14-21-23(16)22(15)20(13-17)19-9-10-27-24(19)21/h7-19H,1-6H3;9-16H,1-8H3;8-14,29H,1-7H3;7-14,27H,1-6H3/b;17-11-;;
InChIKeyNZVSGIBCPASKGN-RBYGJXICSA-N
MW1607.23 g/mol
LogP31.99
Rot. Bonds4

About 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate

9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate (PubChem CID 91430925) has the molecular formula C115H119N3O4 and a molecular weight of 1607.23 g/mol. Its IUPAC name is 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate
PubChem CID91430925
Molecular FormulaC115H119N3O4
Molecular Weight1607.23 g/mol
Exact Mass1605.92
IUPAC Name9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1ccn(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]ccc5c(c1)c2c34.COC(=O)/C(C)=C\c1cc2cc(C(C)(C)C)cc3ccc4cc(C(C)(C)C)cc1c4c32.COC(=O)c1cc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c2[nH]1)c5c43
InChIInChI=1S/C32H31N.C29H32O2.C28H29NO2.C26H27N/c1-31(2,3)22-16-20-12-13-21-17-23(32(4,5)6)19-27-29(21)28(20)26(18-22)25-14-15-33(30(25)27)24-10-8-7-9-11-24;1-17(27(30)31-8)11-20-12-21-15-22(28(2,3)4)13-18-9-10-19-14-23(29(5,6)7)16-24(20)26(19)25(18)21;1-27(2,3)17-10-15-8-9-16-11-18(28(4,5)6)13-21-24(16)23(15)19(12-17)20-14-22(26(30)31-7)29-25(20)21;1-25(2,3)17-11-15-7-8-16-12-18(26(4,5)6)14-21-23(16)22(15)20(13-17)19-9-10-27-24(19)21/h7-19H,1-6H3;9-16H,1-8H3;8-14,29H,1-7H3;7-14,27H,1-6H3/b;17-11-;;
InChIKeyNZVSGIBCPASKGN-RBYGJXICSA-N
XLogP31.99
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001607.23
LogP ≤ 531.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate?
The IUPAC name of 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate (CID 91430925) is 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate.
What is the SMILES notation for 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate?
The canonical SMILES for 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c3c2c(c1)c1ccn(-c2ccccc2)c14.CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5[nH]ccc5c(c1)c2c34.COC(=O)/C(C)=C\c1cc2cc(C(C)(C)C)cc3ccc4cc(C(C)(C)C)cc1c4c32.COC(=O)c1cc2c3cc(C(C)(C)C)cc4ccc5cc(C(C)(C)C)cc(c2[nH]1)c5c43.
What is the InChIKey of 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate?
The InChIKey is NZVSGIBCPASKGN-RBYGJXICSA-N. The full InChI is InChI=1S/C32H31N.C29H32O2.C28H29NO2.C26H27N/c1-31(2,3)22-16-20-12-13-21-17-23(32(4,5)6)19-27-29(21)28(20)26(18-22)25-14-15-33(30(25)27)24-10-8-7-9-11-24;1-17(27(30)31-8)11-20-12-21-15-22(28(2,3)4)13-18-9-10-19-14-23(29(5,6)7)16-24(20)26(19)25(18)21;1-27(2,3)17-10-15-8-9-16-11-18(28(4,5)6)13-21-24(16)23(15)19(12-17)20-14-22(26(30)31-7)29-25(20)21;1-25(2,3)17-11-15-7-8-16-12-18(26(4,5)6)14-21-23(16)22(15)20(13-17)19-9-10-27-24(19)21/h7-19H,1-6H3;9-16H,1-8H3;8-14,29H,1-7H3;7-14,27H,1-6H3/b;17-11-;;.
What are the key properties of 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate?
9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate has a molecular weight of 1607.23 g/mol, XLogP of 31.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-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-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene;methyl 9,16-ditert-butyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,8,10,12,14,16,18-nonaene-4-carboxylate;methyl (Z)-3-(2,7-ditert-butylpyren-4-yl)-2-methylprop-2-enoate is sourced from PubChem (CID 91430925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).