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

C43H25NO — CID 156523672

IUPAC31-(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
SMILESCc1cccc(C)c1-c1cc2c3cc4ccccc4c4ccc5c(=O)c6ccc7c8ccccc8cc8c(c1)c2n(c5c43)c6c78
InChIInChI=1S/C43H25NO/c1-22-8-7-9-23(2)37(22)26-20-35-33-18-24-10-3-5-12-27(24)29-14-16-31-41(38(29)33)44-40(35)36(21-26)34-19-25-11-4-6-13-28(25)30-15-17-32(43(31)45)42(44)39(30)34/h3-21H,1-2H3
InChIKeyYVGLFDUBYBSDFR-UHFFFAOYSA-N
MW571.68 g/mol
LogP11.12
Rot. Bonds1

About 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

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 (PubChem CID 156523672) has the molecular formula C43H25NO and a molecular weight of 571.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name31-(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
PubChem CID156523672
Molecular FormulaC43H25NO
Molecular Weight571.68 g/mol
Exact Mass571.19
IUPAC Name31-(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
SMILESCc1cccc(C)c1-c1cc2c3cc4ccccc4c4ccc5c(=O)c6ccc7c8ccccc8cc8c(c1)c2n(c5c43)c6c78
InChIInChI=1S/C43H25NO/c1-22-8-7-9-23(2)37(22)26-20-35-33-18-24-10-3-5-12-27(24)29-14-16-31-41(38(29)33)44-40(35)36(21-26)34-19-25-11-4-6-13-28(25)30-15-17-32(43(31)45)42(44)39(30)34/h3-21H,1-2H3
InChIKeyYVGLFDUBYBSDFR-UHFFFAOYSA-N
XLogP11.12
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 511.12
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 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 with MolForge

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Related Compounds

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
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
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
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491
6-phenylheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2(28),3,5,7,9,11,13,15,17,19,21,23(27),24-tetradecaene
CID 59642860
nonacyclo[20.12.0.02,15.03,12.04,33.06,11.016,21.023,28.029,34]tetratriaconta-1(22),2(15),3(12),4,6,8,10,13,16,18,20,23,25,27,29(34),30,32-heptadecaene
CID 21082984
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 123316224
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
10-(2,6-dimethylphenyl)-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528250
15-methyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
CID 12539302
8-(2,6-dimethylphenyl)-3,19-diphenylnonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(32),2,4(18),5(34),6,8,10,12,14,16,19,21,23,25(33),26,28,30-heptadecaene
CID 123301844
5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-methoxy-2-methylphenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 165018318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2c3cc4ccccc4c4ccc5c(=O)c6ccc7c8ccccc8cc8c(c1)c2n(c5c43)c6c78.
What is the InChIKey of 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?
The InChIKey is YVGLFDUBYBSDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NO/c1-22-8-7-9-23(2)37(22)26-20-35-33-18-24-10-3-5-12-27(24)29-14-16-31-41(38(29)33)44-40(35)36(21-26)34-19-25-11-4-6-13-28(25)30-15-17-32(43(31)45)42(44)39(30)34/h3-21H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 571.68 g/mol, XLogP of 11.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156523672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).