14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C38H22BrNO — CID 146615710

About 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 146615710) has the molecular formula C38H22BrNO and a molecular weight of 588.50 g/mol. Its IUPAC name is 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• PubChem CID: 146615710
• Molecular Formula: C38H22BrNO
• Molecular Weight: 588.50 g/mol
• Exact Mass: 587.09
• IUPAC Name: 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
• SMILES: Brc1ccc(-c2nc3ccccc3c3cc4c(cc23)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)cc1
• InChI: InChI=1S/C38H22BrNO/c39-24-19-17-23(18-20-24)37-29-22-33-28(21-27(29)26-10-2-6-14-34(26)40-37)25-9-1-3-11-30(25)38(33)31-12-4-7-15-35(31)41-36-16-8-5-13-32(36)38/h1-22H
• InChIKey: LRFMPZPQJIAQOT-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.50
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The IUPAC name of 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 146615710) is 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

What is the SMILES notation for 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The canonical SMILES for 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is Brc1ccc(-c2nc3ccccc3c3cc4c(cc23)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)cc1.

What is the InChIKey of 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

The InChIKey is LRFMPZPQJIAQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22BrNO/c39-24-19-17-23(18-20-24)37-29-22-33-28(21-27(29)26-10-2-6-14-34(26)40-37)25-9-1-3-11-30(25)38(33)31-12-4-7-15-35(31)41-36-16-8-5-13-32(36)38/h1-22H.

What are the key properties of 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?

14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 588.50 g/mol, XLogP of 10.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-bromophenyl)spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).