4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine

C58H33N5O — CID 138708831

About 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine

4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 138708831) has the molecular formula C58H33N5O and a molecular weight of 815.94 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 138708831
• Molecular Formula: C58H33N5O
• Molecular Weight: 815.94 g/mol
• Exact Mass: 815.27
• IUPAC Name: 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3ccc4c5cc6c(c7ccccc7n6-c6nc(-n7c8ccccc8c8ccccc87)c7c(n6)oc6ccccc67)c6c7ccccc7n(c4c3)c56)cc2)cc1
• InChI: InChI=1S/C58H33N5O/c1-2-14-34(15-3-1)35-26-28-36(29-27-35)37-30-31-40-44-33-50-52(53-42-19-7-11-23-47(42)61(55(44)53)49(40)32-37)41-18-6-12-24-48(41)63(50)58-59-56(54-43-20-8-13-25-51(43)64-57(54)60-58)62-45-21-9-4-16-38(45)39-17-5-10-22-46(39)62/h1-33H
• InChIKey: FTFVRXBWDQVXBW-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 53.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.94
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 138708831) is 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3ccc4c5cc6c(c7ccccc7n6-c6nc(-n7c8ccccc8c8ccccc87)c7c(n6)oc6ccccc67)c6c7ccccc7n(c4c3)c56)cc2)cc1.

What is the InChIKey of 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is FTFVRXBWDQVXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H33N5O/c1-2-14-34(15-3-1)35-26-28-36(29-27-35)37-30-31-40-44-33-50-52(53-42-19-7-11-23-47(42)61(55(44)53)49(40)32-37)41-18-6-12-24-48(41)63(50)58-59-56(54-43-20-8-13-25-51(43)64-57(54)60-58)62-45-21-9-4-16-38(45)39-17-5-10-22-46(39)62/h1-33H.

What are the key properties of 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine?

4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 815.94 g/mol, XLogP of 15.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[5-(4-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 138708831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).