18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione

C48H35NO3 — CID 167124588

IUPAC18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c(-c2ccccc2)c2oc4cccc5cccc(c54)c2c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C48H35NO3/c50-46-28-16-12-24(13-17-28)31-20-35-37(22-33(31)46)49-38-23-34-32(25-14-18-29(19-15-25)47(34)51)21-36(38)43-44-30-10-4-8-26-9-5-11-39(40(26)30)52-48(44)41(42(35)45(43)49)27-6-2-1-3-7-27/h1-11,20-25,28-29H,12-19H2
InChIKeyFIMMYHSBVZSLGX-UHFFFAOYSA-N
MW673.81 g/mol
LogP12.50
Rot. Bonds1

About 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione

18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione (PubChem CID 167124588) has the molecular formula C48H35NO3 and a molecular weight of 673.81 g/mol. Its IUPAC name is 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione.

Molecular Properties

Compound Name18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
PubChem CID167124588
Molecular FormulaC48H35NO3
Molecular Weight673.81 g/mol
Exact Mass673.26
IUPAC Name18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione
SMILESO=C1c2cc3c(cc2C2CCC1CC2)c1c(-c2ccccc2)c2oc4cccc5cccc(c54)c2c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1
InChIInChI=1S/C48H35NO3/c50-46-28-16-12-24(13-17-28)31-20-35-37(22-33(31)46)49-38-23-34-32(25-14-18-29(19-15-25)47(34)51)21-36(38)43-44-30-10-4-8-26-9-5-11-39(40(26)30)52-48(44)41(42(35)45(43)49)27-6-2-1-3-7-27/h1-11,20-25,28-29H,12-19H2
InChIKeyFIMMYHSBVZSLGX-UHFFFAOYSA-N
XLogP12.50
TPSA51.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 512.50
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 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione with MolForge

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Related Compounds

42-oxa-29-azadodecacyclo[32.2.2.221,24.15,29.16,9.02,32.04,30.07,16.08,13.018,28.020,26.017,39]dotetraconta-2(32),3,5(39),6,8(13),9,11,14,16,18,20(26),27,30-tridecaene-25,33-dione
CID 167125525
7-phenyl-7,21,50-triazanonadecacyclo[53.2.2.213,16.226,29.242,45.15,50.19,33.02,53.04,51.06,36.08,35.010,20.012,18.022,32.024,30.039,49.041,47.021,63.038,60]heptahexaconta-2(53),3,5,8,10,12(18),19,22,24(30),31,33(63),34,36,38(60),39,41(47),48,51-octadecaene-17,25,46,54-tetrone
CID 164528431
14-phenyl-14,29-diazaundecacyclo[32.2.2.221,24.15,29.02,32.04,30.06,15.07,12.018,28.020,26.017,39]hentetraconta-2(32),3,5(39),6(15),7,9,11,16,18,20(26),27,30-dodecaene-13,25,33-trione
CID 164528276
1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione
CID 164528273
43-oxa-18-azaoctadecacyclo[46.6.6.210,13.16,18.02,47.03,44.04,42.07,17.09,15.019,40.021,38.023,37.024,29.030,37.031,36.049,54.055,60.041,61]trihexaconta-2(47),3(44),4(42),5,7,9(15),16,19,21(38),24,26,28,31,33,35,39,41(61),45,49,51,53,55,57,59-tetracosaene-14,22-dione
CID 164528548
25,25,27,27-tetramethyl-42-oxo-32-(2,4,6-triethylphenyl)-14-oxa-20,38-diazatetradecacyclo[41.2.2.15,16.120,30.02,41.04,39.07,15.08,13.017,37.019,35.021,29.024,28.034,48.038,49]nonatetraconta-2(41),3,5(49),6,8,10,12,15,17(37),18,21(29),22,24(28),30,32,34(48),35,39-octadecaene-23-carbonitrile
CID 169156640
9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene
CID 174129869
6-dibenzofuran-3-yl-11-(4-naphthalen-1-ylcyclohexyl)naphtho[2,3-b][1]benzofuran
CID 176777680
7-(1,3-diphenyldibenzofuran-4-yl)-1,13,20,30-tetramethyl-25-azatridecacyclo[28.6.6.613,20.15,25.02,28.04,26.010,24.012,22.014,19.031,36.037,42.09,43.044,49]nonatetraconta-2(28),3,5,7,9(43),10,12(22),14,16,18,23,26,31,33,35,37,39,41,44,46,48-henicosaene-21,29-dione
CID 167125422
7-(4-phenylnaphthalen-2-yl)-21-azanonacyclo[24.2.2.213,16.15,21.02,24.04,22.010,20.012,18.09,31]tritriaconta-2(24),3,5,7,9(31),10,12(18),14,19,22,27,29,32-tridecaene-17,25-dione
CID 164528494
7,27-bis(1-adamantyl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762967
3,25-diphenyl-14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 146512323

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione?
The IUPAC name of 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione (CID 167124588) is 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione.
What is the SMILES notation for 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione?
The canonical SMILES for 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione is O=C1c2cc3c(cc2C2CCC1CC2)c1c(-c2ccccc2)c2oc4cccc5cccc(c54)c2c2c4cc5c(cc4n3c12)C(=O)C1CCC5CC1.
What is the InChIKey of 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione?
The InChIKey is FIMMYHSBVZSLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NO3/c50-46-28-16-12-24(13-17-28)31-20-35-37(22-33(31)46)49-38-23-34-32(25-14-18-29(19-15-25)47(34)51)21-36(38)43-44-30-10-4-8-26-9-5-11-39(40(26)30)52-48(44)41(42(35)45(43)49)27-6-2-1-3-7-27/h1-11,20-25,28-29H,12-19H2.
What are the key properties of 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione?
18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione has a molecular weight of 673.81 g/mol, XLogP of 12.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-16-oxa-31-azadodecacyclo[34.2.2.223,26.15,31.17,11.02,34.04,32.06,17.020,30.022,28.015,44.019,41]tetratetraconta-2(34),3,5,7,9,11(44),12,14,17,19(41),20,22(28),29,32-tetradecaene-27,35-dione is sourced from PubChem (CID 167124588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).