19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide

C71H43N5O3S — CID 134428569

IUPAC19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)c1cc2c(cc1c1ccc(-n4c5ccccc5c5ccccc54)cc1c1cc(-n4c5ccccc5c5ccccc54)cnc13)n(-c1ccccc1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C71H43N5O3S/c77-80(78)69-34-18-17-33-67(69)79-68-41-58-56(42-70(68)80)55-40-66-65(73(44-19-3-1-4-20-44)63-31-15-16-32-64(63)74(66)45-21-5-2-6-22-45)39-54(55)48-36-35-46(75-59-27-11-7-23-49(59)50-24-8-12-28-60(50)75)37-53(48)57-38-47(43-72-71(57)58)76-61-29-13-9-25-51(61)52-26-10-14-30-62(52)76/h1-43H/b54-48-,56-55-,57-53-,71-58+
InChIKeyACPRIWKQIVRDNG-HWBNPVFXSA-N
MW1046.22 g/mol
LogP17.84
Rot. Bonds4

About 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide

19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide (PubChem CID 134428569) has the molecular formula C71H43N5O3S and a molecular weight of 1046.22 g/mol. Its IUPAC name is 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide.

Molecular Properties

Compound Name19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide
PubChem CID134428569
Molecular FormulaC71H43N5O3S
Molecular Weight1046.22 g/mol
Exact Mass1045.31
IUPAC Name19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2Oc2cc3c(cc21)c1cc2c(cc1c1ccc(-n4c5ccccc5c5ccccc54)cc1c1cc(-n4c5ccccc5c5ccccc54)cnc13)n(-c1ccccc1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C71H43N5O3S/c77-80(78)69-34-18-17-33-67(69)79-68-41-58-56(42-70(68)80)55-40-66-65(73(44-19-3-1-4-20-44)63-31-15-16-32-64(63)74(66)45-21-5-2-6-22-45)39-54(55)48-36-35-46(75-59-27-11-7-23-49(59)50-24-8-12-28-60(50)75)37-53(48)57-38-47(43-72-71(57)58)76-61-29-13-9-25-51(61)52-26-10-14-30-62(52)76/h1-43H/b54-48-,56-55-,57-53-,71-58+
InChIKeyACPRIWKQIVRDNG-HWBNPVFXSA-N
XLogP17.84
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.22
LogP ≤ 517.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide?
The IUPAC name of 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide (CID 134428569) is 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide.
What is the SMILES notation for 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide?
The canonical SMILES for 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide is O=S1(=O)c2ccccc2Oc2cc3c(cc21)c1cc2c(cc1c1ccc(-n4c5ccccc5c5ccccc54)cc1c1cc(-n4c5ccccc5c5ccccc54)cnc13)n(-c1ccccc1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide?
The InChIKey is ACPRIWKQIVRDNG-HWBNPVFXSA-N. The full InChI is InChI=1S/C71H43N5O3S/c77-80(78)69-34-18-17-33-67(69)79-68-41-58-56(42-70(68)80)55-40-66-65(73(44-19-3-1-4-20-44)63-31-15-16-32-64(63)74(66)45-21-5-2-6-22-45)39-54(55)48-36-35-46(75-59-27-11-7-23-49(59)50-24-8-12-28-60(50)75)37-53(48)57-38-47(43-72-71(57)58)76-61-29-13-9-25-51(61)52-26-10-14-30-62(52)76/h1-43H/b54-48-,56-55-,57-53-,71-58+.
What are the key properties of 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide?
19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide has a molecular weight of 1046.22 g/mol, XLogP of 17.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19,24-di(carbazol-9-yl)-31,38-diphenyl-12-oxa-5λ6-thia-17,31,38-triazanonacyclo[26.12.0.02,15.04,13.06,11.016,21.022,27.030,39.032,37]tetraconta-1(40),2,4(13),6,8,10,14,16(21),17,19,22(27),23,25,28,30(39),32,34,36-octadecaene 5,5-dioxide is sourced from PubChem (CID 134428569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).