5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one

C39H35N3O — CID 170292891

IUPAC5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILESCC(C)(C)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3-n3c(=O)c4ccccc4c4ccc(c1c43)N2c1ccccc1
InChIInChI=1S/C39H35N3O/c1-38(2,3)24-16-19-30-33(22-24)41-34-23-25(39(4,5)6)17-20-31(34)42-35-28(27-14-10-11-15-29(27)37(42)43)18-21-32(36(35)41)40(30)26-12-8-7-9-13-26/h7-23H,1-6H3
InChIKeyUMMXYCFQXHJLBN-UHFFFAOYSA-N
MW561.73 g/mol
LogP10.31
Rot. Bonds1

About 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one

5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one (PubChem CID 170292891) has the molecular formula C39H35N3O and a molecular weight of 561.73 g/mol. Its IUPAC name is 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one.

Molecular Properties

Compound Name5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
PubChem CID170292891
Molecular FormulaC39H35N3O
Molecular Weight561.73 g/mol
Exact Mass561.28
IUPAC Name5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
SMILESCC(C)(C)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3-n3c(=O)c4ccccc4c4ccc(c1c43)N2c1ccccc1
InChIInChI=1S/C39H35N3O/c1-38(2,3)24-16-19-30-33(22-24)41-34-23-25(39(4,5)6)17-20-31(34)42-35-28(27-14-10-11-15-29(27)37(42)43)18-21-32(36(35)41)40(30)26-12-8-7-9-13-26/h7-23H,1-6H3
InChIKeyUMMXYCFQXHJLBN-UHFFFAOYSA-N
XLogP10.31
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one with MolForge

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Related Compounds

19-phenyl-14,19,26-triaza-1-boranonacyclo[16.14.2.12,6.07,12.015,33.020,25.026,34.027,32.014,35]pentatriaconta-2(35),3,5,7,9,11,15(33),16,18(34),20,22,24,27,29,31-pentadecaen-13-one
CID 169293236
15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 169293214
11-tert-butyl-15-(2,3,4,5,6-pentadeuteriophenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 169293259
12,20-diphenyl-9,16,23-triazanonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10(15),11,13,17(22),18,20,25,27,29,31,33-pentadecaene-8,24-dione
CID 166768833
11-(3,6-ditert-butylcarbazol-9-yl)-4,18-bis(2-phenylpropan-2-yl)-8,14-bis[4-(2-phenylpropan-2-yl)phenyl]-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170937387
5-(4-tert-butylphenyl)-10-phenylphenazine
CID 90180989
2,7-ditert-butyl-9,9-dimethyl-10-phenylacridine
CID 135248210
3,6-ditert-butyl-10-phenylacridin-9-one
CID 139036050
9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
3-tert-butyl-10-phenylphenothiazine
CID 134252291
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
5,11,16-tritert-butyl-8-phenyl-20-(9-phenylcarbazol-3-yl)-1,8-diaza-20-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaene
CID 169287152

Frequently Asked Questions

What is the IUPAC name of 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The IUPAC name of 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one (CID 170292891) is 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one.
What is the SMILES notation for 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The canonical SMILES for 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one is CC(C)(C)c1ccc2c(c1)N1c3cc(C(C)(C)C)ccc3-n3c(=O)c4ccccc4c4ccc(c1c43)N2c1ccccc1.
What is the InChIKey of 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
The InChIKey is UMMXYCFQXHJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O/c1-38(2,3)24-16-19-30-33(22-24)41-34-23-25(39(4,5)6)17-20-31(34)42-35-28(27-14-10-11-15-29(27)37(42)43)18-21-32(36(35)41)40(30)26-12-8-7-9-13-26/h7-23H,1-6H3.
What are the key properties of 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one?
5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one has a molecular weight of 561.73 g/mol, XLogP of 10.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-ditert-butyl-15-phenyl-1,8,15-triazaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2(7),3,5,9(14),10,12,16(28),17,19(27),20,22,24-dodecaen-26-one is sourced from PubChem (CID 170292891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).