2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine

C58H33N5O — CID 163645638

IUPAC2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc5oc6ccccc6c5nc4-n4c5ccccc5c5c6c7c(cc54)c4ccccc4n7-c4ccccc4-c4ccccc4-6)cccc32)cc1
InChIInChI=1S/C58H33N5O/c1-2-17-34(18-3-1)61-46-29-13-8-23-39(46)51-42(26-16-31-48(51)61)54-57(59-55-41-25-10-15-32-50(41)64-58(55)60-54)63-47-30-14-9-24-40(47)52-49(63)33-43-37-21-7-12-28-45(37)62-44-27-11-6-20-36(44)35-19-4-5-22-38(35)53(52)56(43)62/h1-33H
InChIKeyIHYZUNYZUHEAAX-UHFFFAOYSA-N
MW815.94 g/mol
LogP14.98
Rot. Bonds3

About 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine

2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 163645638) has the molecular formula C58H33N5O and a molecular weight of 815.94 g/mol. Its IUPAC name is 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID163645638
Molecular FormulaC58H33N5O
Molecular Weight815.94 g/mol
Exact Mass815.27
IUPAC Name2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine
SMILESc1ccc(-n2c3ccccc3c3c(-c4nc5oc6ccccc6c5nc4-n4c5ccccc5c5c6c7c(cc54)c4ccccc4n7-c4ccccc4-c4ccccc4-6)cccc32)cc1
InChIInChI=1S/C58H33N5O/c1-2-17-34(18-3-1)61-46-29-13-8-23-39(46)51-42(26-16-31-48(51)61)54-57(59-55-41-25-10-15-32-50(41)64-58(55)60-54)63-47-30-14-9-24-40(47)52-49(63)33-43-37-21-7-12-28-45(37)62-44-27-11-6-20-36(44)35-19-4-5-22-38(35)53(52)56(43)62/h1-33H
InChIKeyIHYZUNYZUHEAAX-UHFFFAOYSA-N
XLogP14.98
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.94
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine (CID 163645638) is 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine is c1ccc(-n2c3ccccc3c3c(-c4nc5oc6ccccc6c5nc4-n4c5ccccc5c5c6c7c(cc54)c4ccccc4n7-c4ccccc4-c4ccccc4-6)cccc32)cc1.
What is the InChIKey of 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is IHYZUNYZUHEAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5O/c1-2-17-34(18-3-1)61-46-29-13-8-23-39(46)51-42(26-16-31-48(51)61)54-57(59-55-41-25-10-15-32-50(41)64-58(55)60-54)63-47-30-14-9-24-40(47)52-49(63)33-43-37-21-7-12-28-45(37)62-44-27-11-6-20-36(44)35-19-4-5-22-38(35)53(52)56(43)62/h1-33H.
What are the key properties of 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine?
2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 815.94 g/mol, XLogP of 14.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,19-diazaoctacyclo[17.12.1.02,10.03,8.012,32.013,18.020,25.026,31]dotriaconta-1(32),2(10),3,5,7,11,13,15,17,20,22,24,26,28,30-pentadecaen-9-yl)-3-(9-phenylcarbazol-4-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 163645638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).