4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline

C41H25N7O — CID 164779883

About 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline

4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline (PubChem CID 164779883) has the molecular formula C41H25N7O and a molecular weight of 631.70 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline
• PubChem CID: 164779883
• Molecular Formula: C41H25N7O
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.21
• IUPAC Name: 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline
• SMILES: c1ccc2c(c1)c1cccnc1n2-c1ccc2ccc3c(-c4ccc5c(c4)OCC5)nc(-n4c5ccccc5c5cccnc54)nc3c2n1
• InChI: InChI=1S/C41H25N7O/c1-3-11-32-27(7-1)29-9-5-20-42-39(29)47(32)35-18-16-25-15-17-31-36(26-14-13-24-19-22-49-34(24)23-26)45-41(46-38(31)37(25)44-35)48-33-12-4-2-8-28(33)30-10-6-21-43-40(30)48/h1-18,20-21,23H,19,22H2
• InChIKey: OPLCMHOQRFRPJS-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline?

The IUPAC name of 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline (CID 164779883) is 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline.

What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline?

The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline is c1ccc2c(c1)c1cccnc1n2-c1ccc2ccc3c(-c4ccc5c(c4)OCC5)nc(-n4c5ccccc5c5cccnc54)nc3c2n1.

What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline?

The InChIKey is OPLCMHOQRFRPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N7O/c1-3-11-32-27(7-1)29-9-5-20-42-39(29)47(32)35-18-16-25-15-17-31-36(26-14-13-24-19-22-49-34(24)23-26)45-41(46-38(31)37(25)44-35)48-33-12-4-2-8-28(33)30-10-6-21-43-40(30)48/h1-18,20-21,23H,19,22H2.

What are the key properties of 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline?

4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline has a molecular weight of 631.70 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1-benzofuran-6-yl)-2,9-bis(pyrido[2,3-b]indol-9-yl)pyrido[3,2-h]quinazoline is sourced from PubChem (CID 164779883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).