25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C35H21BrN2 — CID 121329593

IUPAC25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESBrc1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)cc2)nc1
InChIInChI=1S/C35H21BrN2/c36-24-16-19-31(37-21-24)23-13-17-25(18-14-23)38-32-20-15-22-7-1-2-8-26(22)33(32)34-29-11-5-3-9-27(29)28-10-4-6-12-30(28)35(34)38/h1-21H
InChIKeyJQTKUJMELXPLFO-UHFFFAOYSA-N
MW549.47 g/mol
LogP10.07
Rot. Bonds2

About 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 121329593) has the molecular formula C35H21BrN2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID121329593
Molecular FormulaC35H21BrN2
Molecular Weight549.47 g/mol
Exact Mass548.09
IUPAC Name25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
SMILESBrc1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)cc2)nc1
InChIInChI=1S/C35H21BrN2/c36-24-16-19-31(37-21-24)23-13-17-25(18-14-23)38-32-20-15-22-7-1-2-8-26(22)33(32)34-29-11-5-3-9-27(29)28-10-4-6-12-30(28)35(34)38/h1-21H
InChIKeyJQTKUJMELXPLFO-UHFFFAOYSA-N
XLogP10.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 121329593) is 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is Brc1ccc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5ccccc5c43)cc2)nc1.
What is the InChIKey of 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is JQTKUJMELXPLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21BrN2/c36-24-16-19-31(37-21-24)23-13-17-25(18-14-23)38-32-20-15-22-7-1-2-8-26(22)33(32)34-29-11-5-3-9-27(29)28-10-4-6-12-30(28)35(34)38/h1-21H.
What are the key properties of 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?
25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 549.47 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[4-(5-bromo-2-pyridinyl)phenyl]-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 121329593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).