9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one

C47H31N3O — CID 156523673

IUPAC9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one
SMILESCc1cccc(C)c1-c1nc2c(=O)c3nc(-c4c(C)cccc4C)c4cccc5c6cc(-c7ccccc7)cc7c8cccc1c8c2n(c76)c3c45
InChIInChI=1S/C47H31N3O/c1-24-12-8-13-25(2)36(24)40-32-20-10-18-30-34-22-29(28-16-6-5-7-17-28)23-35-31-19-11-21-33-39(31)46-43(49-41(33)37-26(3)14-9-15-27(37)4)47(51)42(48-40)45(38(30)32)50(46)44(34)35/h5-23H,1-4H3
InChIKeyAWOPZNJYDCFJOX-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.56
Rot. Bonds3

About 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one

9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one (PubChem CID 156523673) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one.

Molecular Properties

Compound Name9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one
PubChem CID156523673
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one
SMILESCc1cccc(C)c1-c1nc2c(=O)c3nc(-c4c(C)cccc4C)c4cccc5c6cc(-c7ccccc7)cc7c8cccc1c8c2n(c76)c3c45
InChIInChI=1S/C47H31N3O/c1-24-12-8-13-25(2)36(24)40-32-20-10-18-30-34-22-29(28-16-6-5-7-17-28)23-35-31-19-11-21-33-39(31)46-43(49-41(33)37-26(3)14-9-15-27(37)4)47(51)42(48-40)45(38(30)32)50(46)44(34)35/h5-23H,1-4H3
InChIKeyAWOPZNJYDCFJOX-UHFFFAOYSA-N
XLogP11.56
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one with MolForge

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Related Compounds

31-(2,6-dimethylphenyl)-1-azadecacyclo[18.14.2.02,15.03,12.04,33.06,11.017,35.021,26.028,36.029,34]hexatriaconta-2(15),3(12),4,6,8,10,13,17(35),18,20(36),21,23,25,27,29(34),30,32-heptadecaen-16-one
CID 156523672
19-phenyl-1-azaheptacyclo[10.10.1.02,11.03,21.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene
CID 146370093
2,8-diphenylperylene
CID 59642615
10,18-bis(2,6-dimethyl-4-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,19,21,23,25-tridecaene
CID 146375932
1,5-dimethyl-3-phenylnaphthalene
CID 171720915
1,8-dimethyl-2,3-diphenylquinolin-4-one
CID 166440034
5-(3,5-diphenylphenyl)-10-(2,6-diphenyl-4-pyridinyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 139524665
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene-2,20-dione
CID 118390332
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
19-(2-phenylphenyl)-1-azaheptacyclo[10.10.1.02,11.03,21.04,9.016,23.017,22]tricosa-2,4,6,8,10,12(23),13,15,17(22),18,20-undecaene
CID 158816740
5,15-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 168720024
10-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121286300

Frequently Asked Questions

What is the IUPAC name of 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one?
The IUPAC name of 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one (CID 156523673) is 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one.
What is the SMILES notation for 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one?
The canonical SMILES for 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one is Cc1cccc(C)c1-c1nc2c(=O)c3nc(-c4c(C)cccc4C)c4cccc5c6cc(-c7ccccc7)cc7c8cccc1c8c2n(c76)c3c45.
What is the InChIKey of 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one?
The InChIKey is AWOPZNJYDCFJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-24-12-8-13-25(2)36(24)40-32-20-10-18-30-34-22-29(28-16-6-5-7-17-28)23-35-31-19-11-21-33-39(31)46-43(49-41(33)37-26(3)14-9-15-27(37)4)47(51)42(48-40)45(38(30)32)50(46)44(34)35/h5-23H,1-4H3.
What are the key properties of 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one?
9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one has a molecular weight of 653.79 g/mol, XLogP of 11.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-bis(2,6-dimethylphenyl)-23-phenyl-1,10,14-triazaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3,5,7,9,13(27),14,16,18,20(28),21(26),22,24-tridecaen-12-one is sourced from PubChem (CID 156523673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).