2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C54H32N4O — CID 155788765

About 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine

2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 155788765) has the molecular formula C54H32N4O and a molecular weight of 752.88 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 155788765
• Molecular Formula: C54H32N4O
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.26
• IUPAC Name: 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc(N6c7ccc8ccccc8c7-c7cccc8cccc6c78)cc5)nc5c4oc4ccccc45)ccc32)cc1
• InChI: InChI=1S/C54H32N4O/c1-2-15-37(16-3-1)57-44-21-8-6-18-40(44)43-32-36(27-30-45(43)57)51-53-52(41-19-7-9-23-48(41)59-53)56-54(55-51)35-24-28-38(29-25-35)58-46-22-11-14-34-13-10-20-42(49(34)46)50-39-17-5-4-12-33(39)26-31-47(50)58/h1-32H
• InChIKey: QTKDWQOZLWEPDN-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 47.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 155788765) is 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccc(N6c7ccc8ccccc8c7-c7cccc8cccc6c78)cc5)nc5c4oc4ccccc45)ccc32)cc1.

What is the InChIKey of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is QTKDWQOZLWEPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4O/c1-2-15-37(16-3-1)57-44-21-8-6-18-40(44)43-32-36(27-30-45(43)57)51-53-52(41-19-7-9-23-48(41)59-53)56-54(55-51)35-24-28-38(29-25-35)58-46-22-11-14-34-13-10-20-42(49(34)46)50-39-17-5-4-12-33(39)26-31-47(50)58/h1-32H.

What are the key properties of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 752.88 g/mol, XLogP of 14.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 155788765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).