2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine

C50H27N5O — CID 130260413

About 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine

2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130260413) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 130260413
• Molecular Formula: C50H27N5O
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.22
• IUPAC Name: 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2c(c1)ccc1c2c2cc3c4ccccc4n(-c4nc(-n5c6ccccc6c6ccccc65)nc5oc6ccccc6c45)c3c3c4ccccc4n1c23
• InChI: InChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-41-43(29)36-27-35-32-17-5-10-22-39(32)55(46(35)44-33-18-6-11-23-40(33)53(41)47(36)44)48-45-34-19-7-12-24-42(34)56-49(45)52-50(51-48)54-37-20-8-3-15-30(37)31-16-4-9-21-38(31)54/h1-27H
• InChIKey: GBPRVYXUQFXEJH-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 53.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 130260413) is 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)ccc1c2c2cc3c4ccccc4n(-c4nc(-n5c6ccccc6c6ccccc65)nc5oc6ccccc6c45)c3c3c4ccccc4n1c23.

What is the InChIKey of 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is GBPRVYXUQFXEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-41-43(29)36-27-35-32-17-5-10-22-39(32)55(46(35)44-33-18-6-11-23-40(33)53(41)47(36)44)48-45-34-19-7-12-24-42(34)56-49(45)52-50(51-48)54-37-20-8-3-15-30(37)31-16-4-9-21-38(31)54/h1-27H.

What are the key properties of 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?

2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 713.80 g/mol, XLogP of 12.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130260413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).