5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine

C26H24BrN — CID 134434324

IUPAC5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2ccc3c(c2)C2CC4CC3C[C@H](C4)C2)nc1
InChIInChI=1S/C26H24BrN/c27-25-4-2-1-3-23(25)19-6-8-26(28-15-19)18-5-7-22-20-10-16-9-17(11-20)13-21(12-16)24(22)14-18/h1-8,14-17,20-21H,9-13H2/t16-,17?,20?,21?/m0/s1
InChIKeyAANPVPXDSVHPKZ-DANAGRJCSA-N
MW430.39 g/mol
LogP7.57
Rot. Bonds2

About 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine

5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine (PubChem CID 134434324) has the molecular formula C26H24BrN and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine.

Molecular Properties

Compound Name5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine
PubChem CID134434324
Molecular FormulaC26H24BrN
Molecular Weight430.39 g/mol
Exact Mass429.11
IUPAC Name5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine
SMILESBrc1ccccc1-c1ccc(-c2ccc3c(c2)C2CC4CC3C[C@H](C4)C2)nc1
InChIInChI=1S/C26H24BrN/c27-25-4-2-1-3-23(25)19-6-8-26(28-15-19)18-5-7-22-20-10-16-9-17(11-20)13-21(12-16)24(22)14-18/h1-8,14-17,20-21H,9-13H2/t16-,17?,20?,21?/m0/s1
InChIKeyAANPVPXDSVHPKZ-DANAGRJCSA-N
XLogP7.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.39
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine?
The IUPAC name of 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine (CID 134434324) is 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine.
What is the SMILES notation for 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine?
The canonical SMILES for 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine is Brc1ccccc1-c1ccc(-c2ccc3c(c2)C2CC4CC3C[C@H](C4)C2)nc1.
What is the InChIKey of 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine?
The InChIKey is AANPVPXDSVHPKZ-DANAGRJCSA-N. The full InChI is InChI=1S/C26H24BrN/c27-25-4-2-1-3-23(25)19-6-8-26(28-15-19)18-5-7-22-20-10-16-9-17(11-20)13-21(12-16)24(22)14-18/h1-8,14-17,20-21H,9-13H2/t16-,17?,20?,21?/m0/s1.
What are the key properties of 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine?
5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine has a molecular weight of 430.39 g/mol, XLogP of 7.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromophenyl)-2-[(12S)-4-tetracyclo[8.3.1.18,12.02,7]pentadeca-2(7),3,5-trienyl]pyridine is sourced from PubChem (CID 134434324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).