2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C52H29N3O2 — CID 164569482

About 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 164569482) has the molecular formula C52H29N3O2 and a molecular weight of 727.82 g/mol. Its IUPAC name is 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 164569482
• Molecular Formula: C52H29N3O2
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.23
• IUPAC Name: 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)nc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C52H29N3O2/c1-2-12-30(13-3-1)31-14-10-15-32(26-31)49-51-50(39-19-7-9-22-44(39)57-51)54-52(53-49)33-24-25-43-40(27-33)37-18-6-8-21-42(37)55(43)34-28-41-36-17-5-4-16-35(36)38-20-11-23-45-47(38)48(41)46(29-34)56-45/h1-29H
• InChIKey: CIQFUNWKYXPEKH-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 164569482) is 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc5c(c4)c4ccccc4n5-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)nc4c3oc3ccccc34)c2)cc1.

What is the InChIKey of 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is CIQFUNWKYXPEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3O2/c1-2-12-30(13-3-1)31-14-10-15-32(26-31)49-51-50(39-19-7-9-22-44(39)57-51)54-52(53-49)33-24-25-43-40(27-33)37-18-6-8-21-42(37)55(43)34-28-41-36-17-5-4-16-35(36)38-20-11-23-45-47(38)48(41)46(29-34)56-45/h1-29H.

What are the key properties of 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 727.82 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 164569482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).