19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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

C77H48N6O — CID 134428550

IUPAC19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc3c(cc2c2ccc(-n5c6ccccc6c6ccccc65)cc2c2cc(-n5c6ccccc6c6ccccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C77H48N6O/c1-4-22-49(23-5-1)79-69-36-18-19-37-70(69)80(50-24-6-2-7-25-50)73-45-61-60(44-72(73)79)54-41-40-52(82-65-32-14-10-28-55(65)56-29-11-15-33-66(56)82)42-59(54)63-43-53(83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83)48-78-77(63)64-47-76-74(46-62(61)64)81(51-26-8-3-9-27-51)71-38-20-21-39-75(71)84-76/h1-48H/b60-54-,62-61-,63-59-,77-64+
InChIKeyIHWHBSCPIGJNMX-PFYSGRDGSA-N
MW1073.27 g/mol
LogP20.15
Rot. Bonds5

About 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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

19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 (PubChem CID 134428550) has the molecular formula C77H48N6O and a molecular weight of 1073.27 g/mol. Its IUPAC name is 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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.

Molecular Properties

Compound Name19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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
PubChem CID134428550
Molecular FormulaC77H48N6O
Molecular Weight1073.27 g/mol
Exact Mass1072.39
IUPAC Name19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc3c(cc2c2ccc(-n5c6ccccc6c6ccccc65)cc2c2cc(-n5c6ccccc6c6ccccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C77H48N6O/c1-4-22-49(23-5-1)79-69-36-18-19-37-70(69)80(50-24-6-2-7-25-50)73-45-61-60(44-72(73)79)54-41-40-52(82-65-32-14-10-28-55(65)56-29-11-15-33-66(56)82)42-59(54)63-43-53(83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83)48-78-77(63)64-47-76-74(46-62(61)64)81(51-26-8-3-9-27-51)71-38-20-21-39-75(71)84-76/h1-48H/b60-54-,62-61-,63-59-,77-64+
InChIKeyIHWHBSCPIGJNMX-PFYSGRDGSA-N
XLogP20.15
TPSA50.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.27
LogP ≤ 520.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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?
The IUPAC name of 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 (CID 134428550) is 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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.
What is the SMILES notation for 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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?
The canonical SMILES for 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 is c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc3c(cc2c2ccc(-n5c6ccccc6c6ccccc65)cc2c2cc(-n5c6ccccc6c6ccccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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?
The InChIKey is IHWHBSCPIGJNMX-PFYSGRDGSA-N. The full InChI is InChI=1S/C77H48N6O/c1-4-22-49(23-5-1)79-69-36-18-19-37-70(69)80(50-24-6-2-7-25-50)73-45-61-60(44-72(73)79)54-41-40-52(82-65-32-14-10-28-55(65)56-29-11-15-33-66(56)82)42-59(54)63-43-53(83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83)48-78-77(63)64-47-76-74(46-62(61)64)81(51-26-8-3-9-27-51)71-38-20-21-39-75(71)84-76/h1-48H/b60-54-,62-61-,63-59-,77-64+.
What are the key properties of 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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?
19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 has a molecular weight of 1073.27 g/mol, XLogP of 20.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19,24-di(carbazol-9-yl)-5,31,38-triphenyl-12-oxa-5,17,31,38-tetrazanonacyclo[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 is sourced from PubChem (CID 134428550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).