5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C46H27BrN2 — CID 170094649

IUPAC5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESBrc1c(-c2ccc3ccc4[nH]c5cc(-c6ccccc6)c6ccccc6c5c4c3c2)c2[nH]c3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C46H27BrN2/c47-45-34-17-9-8-16-33(34)44-41-30-13-5-4-12-27(30)20-23-38(41)49-46(44)40(45)29-19-18-28-21-22-37-43(36(28)24-29)42-32-15-7-6-14-31(32)35(25-39(42)48-37)26-10-2-1-3-11-26/h1-25,48-49H
InChIKeyGVQSBTVFFGXVSH-UHFFFAOYSA-N
MW687.64 g/mol
LogP13.66
Rot. Bonds2

About 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 170094649) has the molecular formula C46H27BrN2 and a molecular weight of 687.64 g/mol. Its IUPAC name is 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID170094649
Molecular FormulaC46H27BrN2
Molecular Weight687.64 g/mol
Exact Mass686.14
IUPAC Name5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESBrc1c(-c2ccc3ccc4[nH]c5cc(-c6ccccc6)c6ccccc6c5c4c3c2)c2[nH]c3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C46H27BrN2/c47-45-34-17-9-8-16-33(34)44-41-30-13-5-4-12-27(30)20-23-38(41)49-46(44)40(45)29-19-18-28-21-22-37-43(36(28)24-29)42-32-15-7-6-14-31(32)35(25-39(42)48-37)26-10-2-1-3-11-26/h1-25,48-49H
InChIKeyGVQSBTVFFGXVSH-UHFFFAOYSA-N
XLogP13.66
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.64
LogP ≤ 513.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 126548001
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CID 10956972

Frequently Asked Questions

What is the IUPAC name of 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 170094649) is 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is Brc1c(-c2ccc3ccc4[nH]c5cc(-c6ccccc6)c6ccccc6c5c4c3c2)c2[nH]c3ccc4ccccc4c3c2c2ccccc12.
What is the InChIKey of 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is GVQSBTVFFGXVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27BrN2/c47-45-34-17-9-8-16-33(34)44-41-30-13-5-4-12-27(30)20-23-38(41)49-46(44)40(45)29-19-18-28-21-22-37-43(36(28)24-29)42-32-15-7-6-14-31(32)35(25-39(42)48-37)26-10-2-1-3-11-26/h1-25,48-49H.
What are the key properties of 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 687.64 g/mol, XLogP of 13.66, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-bromo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-15-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 170094649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).