5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

C77H48N6O — CID 134428541

IUPAC5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5ccccc53)ccc2c2cc3c(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)62-46-74-76(84-75-39-21-20-38-71(75)81(74)51-26-8-3-9-27-51)47-64(62)77-63(61)43-53(48-78-77)83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83/h1-48H/b60-54-,62-59-,63-61-,77-64+
InChIKeyMFGKFFDUSIIQFY-XIUHCFEVSA-N
MW1073.27 g/mol
LogP20.15
Rot. Bonds5

About 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene

5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (PubChem CID 134428541) has the molecular formula C77H48N6O and a molecular weight of 1073.27 g/mol. Its IUPAC name is 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.

Molecular Properties

Compound Name5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
PubChem CID134428541
Molecular FormulaC77H48N6O
Molecular Weight1073.27 g/mol
Exact Mass1072.39
IUPAC Name5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5ccccc53)ccc2c2cc3c(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)62-46-74-76(84-75-39-21-20-38-71(75)81(74)51-26-8-3-9-27-51)47-64(62)77-63(61)43-53(48-78-77)83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83/h1-48H/b60-54-,62-59-,63-61-,77-64+
InChIKeyMFGKFFDUSIIQFY-XIUHCFEVSA-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 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(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 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The IUPAC name of 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene (CID 134428541) is 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene.
What is the SMILES notation for 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The canonical SMILES for 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cc(-n3c5ccccc5c5ccccc53)ccc2c2cc3c(cc2c2cc(-n5c6ccccc6c6ccccc65)cnc24)n(-c2ccccc2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
The InChIKey is MFGKFFDUSIIQFY-XIUHCFEVSA-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)62-46-74-76(84-75-39-21-20-38-71(75)81(74)51-26-8-3-9-27-51)47-64(62)77-63(61)43-53(48-78-77)83-67-34-16-12-30-57(67)58-31-13-17-35-68(58)83/h1-48H/b60-54-,62-59-,63-61-,77-64+.
What are the key properties of 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene?
5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(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 5,25-di(carbazol-9-yl)-11,18,31-triphenyl-38-oxa-3,11,18,31-tetrazanonacyclo[26.12.0.02,7.08,21.010,19.012,17.022,27.030,39.032,37]tetraconta-1(40),2(7),3,5,8,10(19),12,14,16,20,22(27),23,25,28,30(39),32,34,36-octadecaene is sourced from PubChem (CID 134428541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).