12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

C61H37N3O2 — CID 134428316

IUPAC12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cccc(-c3cccc5c3oc3ccccc35)c2c2c(-c3cccc5c3oc3ccccc35)cccc2c2cccnc42)cc1
InChIInChI=1S/C61H37N3O2/c1-3-16-38(17-4-1)63-34-35-64(39-18-5-2-6-19-39)54-37-52-51(36-53(54)63)45-25-12-24-44(50-29-14-27-48-41-21-8-10-32-56(41)66-61(48)50)58(45)57-42(46-30-15-33-62-59(46)52)22-11-23-43(57)49-28-13-26-47-40-20-7-9-31-55(40)65-60(47)49/h1-37H/b46-42-,51-45-,58-57+,59-52+
InChIKeyWJSROSMJCLSLBP-ZNLUVOQWSA-N
MW843.99 g/mol
LogP16.69
Rot. Bonds4

About 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene

12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (PubChem CID 134428316) has the molecular formula C61H37N3O2 and a molecular weight of 843.99 g/mol. Its IUPAC name is 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.

Molecular Properties

Compound Name12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
PubChem CID134428316
Molecular FormulaC61H37N3O2
Molecular Weight843.99 g/mol
Exact Mass843.29
IUPAC Name12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
SMILESc1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cccc(-c3cccc5c3oc3ccccc35)c2c2c(-c3cccc5c3oc3ccccc35)cccc2c2cccnc42)cc1
InChIInChI=1S/C61H37N3O2/c1-3-16-38(17-4-1)63-34-35-64(39-18-5-2-6-19-39)54-37-52-51(36-53(54)63)45-25-12-24-44(50-29-14-27-48-41-21-8-10-32-56(41)66-61(48)50)58(45)57-42(46-30-15-33-62-59(46)52)22-11-23-43(57)49-28-13-26-47-40-20-7-9-31-55(40)65-60(47)49/h1-37H/b46-42-,51-45-,58-57+,59-52+
InChIKeyWJSROSMJCLSLBP-ZNLUVOQWSA-N
XLogP16.69
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene with MolForge

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Related Compounds

15-carbazol-9-yl-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14(19),15,17,20,22(27),24-tridecaene
CID 134428287
12,15-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
CID 134428300
10,17-bis(3-carbazol-9-ylcarbazol-9-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene
CID 134428301
25-dibenzofuran-4-yl-38,38-dimethyl-11,18,31-triphenyl-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 134428556
23-oxa-3-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 177294255
22-(4-dibenzofuran-4-ylnaphthalen-1-yl)-6,9,21-triazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 129303493
17-carbazol-9-yl-23-phenyl-26-oxa-3,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14(19),15,17,20,22(27),24-tridecaene
CID 134428315
10-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858424
6-(3-carbazol-9-ylphenyl)-[1]benzofuro[3,2-b]pyridine
CID 122692968
4-[8-([1]benzofuro[3,2-b]pyridin-4-yl)-9-phenylcarbazol-1-yl]-[1]benzofuro[3,2-b]pyridine
CID 142336434
19,24-di(dibenzofuran-4-yl)-5,12,31,38-tetraphenyl-5,12,31,38-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 134428489
6-[3-[4-(4-dibenzofuran-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063531

Frequently Asked Questions

What is the IUPAC name of 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The IUPAC name of 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene (CID 134428316) is 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene.
What is the SMILES notation for 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The canonical SMILES for 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is c1ccc(-n2ccn(-c3ccccc3)c3cc4c(cc32)c2cccc(-c3cccc5c3oc3ccccc35)c2c2c(-c3cccc5c3oc3ccccc35)cccc2c2cccnc42)cc1.
What is the InChIKey of 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
The InChIKey is WJSROSMJCLSLBP-ZNLUVOQWSA-N. The full InChI is InChI=1S/C61H37N3O2/c1-3-16-38(17-4-1)63-34-35-64(39-18-5-2-6-19-39)54-37-52-51(36-53(54)63)45-25-12-24-44(50-29-14-27-48-41-21-8-10-32-56(41)66-61(48)50)58(45)57-42(46-30-15-33-62-59(46)52)22-11-23-43(57)49-28-13-26-47-40-20-7-9-31-55(40)65-60(47)49/h1-37H/b46-42-,51-45-,58-57+,59-52+.
What are the key properties of 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene?
12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene has a molecular weight of 843.99 g/mol, XLogP of 16.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-di(dibenzofuran-4-yl)-23,26-diphenyl-3,23,26-triazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14(19),15,17,20,22(27),24-tridecaene is sourced from PubChem (CID 134428316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).