bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene

C110H69Br5N12O2 — CID 160942136

About bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene

bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene (PubChem CID 160942136) has the molecular formula C110H69Br5N12O2 and a molecular weight of 1990.36 g/mol. Its IUPAC name is bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene
• PubChem CID: 160942136
• Molecular Formula: C110H69Br5N12O2
• Molecular Weight: 1990.36 g/mol
• Exact Mass: 1984.16
• IUPAC Name: bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene
• SMILES: Brc1cc2ccccc2cc1Br.Brc1ccc2c3cc4ccccc4cc3n3cccc3c2n1.Brc1ccc2c3cc4ccccc4cc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6cccc6c5n4)cc32)nc1
• InChI: InChI=1S/C36H22N4O.2C19H11BrN2.C17H12N2O.C10H6Br2.C9H7BrN2/c1-2-9-24-21-32-29(20-23(24)8-1)28-16-17-35(38-36(28)31-12-7-19-39(31)32)41-25-14-15-27-26-10-3-4-11-30(26)40(33(27)22-25)34-13-5-6-18-37-34;2*20-18-8-7-14-15-10-12-4-1-2-5-13(12)11-17(15)22-9-3-6-16(22)19(14)21-18;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;11-9-5-7-3-1-2-4-8(7)6-10(9)12;10-9-5-1-3-8(12-9)7-4-2-6-11-7/h1-22H;2*1-11H;1-11,20H;1-6H;1-6,11H
• InChIKey: SUQIHXWKAQXZIT-UHFFFAOYSA-N
• XLogP: 31.28
• TPSA: 145.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.36
LogP ≤ 5	31.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene?

The IUPAC name of bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene (CID 160942136) is bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene.

What is the SMILES notation for bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene?

The canonical SMILES for bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene is Brc1cc2ccccc2cc1Br.Brc1ccc2c3cc4ccccc4cc3n3cccc3c2n1.Brc1ccc2c3cc4ccccc4cc3n3cccc3c2n1.Brc1cccc(-c2ccc[nH]2)n1.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.c1ccc(-n2c3ccccc3c3ccc(Oc4ccc5c6cc7ccccc7cc6n6cccc6c5n4)cc32)nc1.

What is the InChIKey of bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene?

The InChIKey is SUQIHXWKAQXZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4O.2C19H11BrN2.C17H12N2O.C10H6Br2.C9H7BrN2/c1-2-9-24-21-32-29(20-23(24)8-1)28-16-17-35(38-36(28)31-12-7-19-39(31)32)41-25-14-15-27-26-10-3-4-11-30(26)40(33(27)22-25)34-13-5-6-18-37-34;2*20-18-8-7-14-15-10-12-4-1-2-5-13(12)11-17(15)22-9-3-6-16(22)19(14)21-18;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;11-9-5-7-3-1-2-4-8(7)6-10(9)12;10-9-5-1-3-8(12-9)7-4-2-6-11-7/h1-22H;2*1-11H;1-11,20H;1-6H;1-6,11H.

What are the key properties of bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene?

bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene has a molecular weight of 1990.36 g/mol, XLogP of 31.28, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(9-bromo-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene);2-bromo-6-(1H-pyrrol-2-yl)pyridine;2,3-dibromonaphthalene;9-pyridin-2-ylcarbazol-2-ol;9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,8-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7(12),8,10,13,15,17,19-decaene is sourced from PubChem (CID 160942136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).