26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

C39H23NO2S — CID 164983561

IUPAC26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
SMILESO=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1S4
InChIInChI=1S/C39H23NO2S/c41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-23H
InChIKeyRBTSPWGSELEYHS-UHFFFAOYSA-N
MW569.69 g/mol
LogP8.40
Rot. Bonds2

About 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (PubChem CID 164983561) has the molecular formula C39H23NO2S and a molecular weight of 569.69 g/mol. Its IUPAC name is 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

Molecular Properties

Compound Name26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
PubChem CID164983561
Molecular FormulaC39H23NO2S
Molecular Weight569.69 g/mol
Exact Mass569.14
IUPAC Name26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
SMILESO=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1S4
InChIInChI=1S/C39H23NO2S/c41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-23H
InChIKeyRBTSPWGSELEYHS-UHFFFAOYSA-N
XLogP8.40
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 58.40
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 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione with MolForge

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Related Compounds

5,5-dimethyl-12-phenyl-1-aza-12-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;12,12-dimethyl-5-phenyl-1-aza-5-phosphaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene-16,22-dione;19-(2,6-dimethylphenyl)-13-methyl-13-phenyl-6-thia-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
CID 164983559
6,21-bis(9-phenylfluoren-9-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
CID 164809530
11-fluoro-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 163712708
19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
CID 165053587
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
15,25-dimethyl-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 163521900
26-phenyl-19-oxa-9,26-diazaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
CID 164983310
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118180091
5-phenylspiro[1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-21,9'-fluorene]-15,29-dione
CID 169078152
7,7,29,29-tetraphenyl-18-[4-(13,35,35-triphenyl-1,23-diazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.07,12.017,22.028,36.029,34.038,45.039,44.023,46]hexatetraconta-2,4(24),5(46),6(14),7,9,11,15,17,19,21,25,27(45),28(36),29,31,33,37,39,41,43-henicosaen-13-yl)phenyl]-1,23-diazatridecacyclo[25.17.1.15,16.02,26.04,24.06,14.08,13.017,22.028,36.030,35.038,45.039,44.023,46]hexatetraconta-2(26),3,5(46),6(14),8,10,12,15,17,19,21,24,27(45),28(36),30,32,34,37,39,41,43-henicosaene
CID 146263301
15,25-bis(trifluoromethyl)-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 166779749
10,10-diphenyl-15,35-diazaundecacyclo[20.15.1.124,28.02,14.03,11.04,9.015,38.016,21.023,36.029,34.035,39]nonatriaconta-1(37),2(14),3(11),4,6,8,12,16,18,20,22(38),23(36),24,26,28(39),29,31,33-octadecaene
CID 138745289

Frequently Asked Questions

What is the IUPAC name of 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?
The IUPAC name of 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (CID 164983561) is 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.
What is the SMILES notation for 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?
The canonical SMILES for 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is O=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1S4.
What is the InChIKey of 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?
The InChIKey is RBTSPWGSELEYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NO2S/c41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25/h1-23H.
What are the key properties of 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?
26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione has a molecular weight of 569.69 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26,26-diphenyl-19-thia-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is sourced from PubChem (CID 164983561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).