11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine

C34H20Br2NO2P — CID 164887332

About 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine

11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine (PubChem CID 164887332) has the molecular formula C34H20Br2NO2P and a molecular weight of 665.32 g/mol. Its IUPAC name is 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine
• PubChem CID: 164887332
• Molecular Formula: C34H20Br2NO2P
• Molecular Weight: 665.32 g/mol
• Exact Mass: 662.96
• IUPAC Name: 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine
• SMILES: Brc1cc2ccccc2c2c1op(N1c3ccccc3C=Cc3ccccc31)oc1c(Br)cc3ccccc3c12
• InChI: InChI=1S/C34H20Br2NO2P/c35-27-19-23-11-1-5-13-25(23)31-32-26-14-6-2-12-24(26)20-28(36)34(32)39-40(38-33(27)31)37-29-15-7-3-9-21(29)17-18-22-10-4-8-16-30(22)37/h1-20H
• InChIKey: JSIYJMIDEFBAGE-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.32
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine?

The IUPAC name of 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine (CID 164887332) is 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine.

What is the SMILES notation for 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine?

The canonical SMILES for 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine is Brc1cc2ccccc2c2c1op(N1c3ccccc3C=Cc3ccccc31)oc1c(Br)cc3ccccc3c12.

What is the InChIKey of 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine?

The InChIKey is JSIYJMIDEFBAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20Br2NO2P/c35-27-19-23-11-1-5-13-25(23)31-32-26-14-6-2-12-24(26)20-28(36)34(32)39-40(38-33(27)31)37-29-15-7-3-9-21(29)17-18-22-10-4-8-16-30(22)37/h1-20H.

What are the key properties of 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine?

11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine has a molecular weight of 665.32 g/mol, XLogP of 12.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(10,16-dibromo-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 164887332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).