(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)

C60H48Cl2N8O4 — CID 139196134

IUPAC(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)
SMILESC[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C15H12ClNO2.3C10H8N2/c2*1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-8,17H,1H3,(H,18,19);3*1-8H/t2*8-;;;/m10.../s1
InChIKeyMLNFYRNUHMRTNU-GRFKIWPYSA-N
MW1016.00 g/mol
LogP14.76
Rot. Bonds7

About (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)

(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) (PubChem CID 139196134) has the molecular formula C60H48Cl2N8O4 and a molecular weight of 1016.00 g/mol. Its IUPAC name is (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Name(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)
PubChem CID139196134
Molecular FormulaC60H48Cl2N8O4
Molecular Weight1016.00 g/mol
Exact Mass1014.32
IUPAC Name(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)
SMILESC[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C15H12ClNO2.3C10H8N2/c2*1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-8,17H,1H3,(H,18,19);3*1-8H/t2*8-;;;/m10.../s1
InChIKeyMLNFYRNUHMRTNU-GRFKIWPYSA-N
XLogP14.76
TPSA183.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.00
LogP ≤ 514.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) with MolForge

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Related Compounds

(2S)-2-(6-chloro-9H-carbazol-2-yl)propanamide
CID 71483149
(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoate
CID 6919166
2-(6-chloro-9H-carbazol-2-yl)-N-methylpropanamide
CID 71482982
(2S)-2-(6-chloro-9H-carbazol-2-yl)-N-cyclopropylpropanamide
CID 41062678
(2R)-2-(6-chloro-9H-carbazol-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 41062772
(2S)-2-(6-chloro-9H-carbazol-2-yl)-N-(4-methylphenyl)propanamide
CID 41010161
(2S)-2-(6-chloro-9H-carbazol-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 41111489
(2R)-2-(6-chloro-9H-carbazol-2-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
CID 40918719
(2S)-2-(6-chloro-9H-carbazol-2-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 97266964
2-(6-chloro-9H-carbazol-2-yl)-N-(2-hydroxy-1-phenylethyl)propanamide
CID 71710526
2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid
CID 18175114
(2R)-2-(6-chloro-9H-carbazol-2-yl)-N-[(2R)-2,3-dihydroxypropyl]propanamide
CID 41087768

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)?
The IUPAC name of (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) (CID 139196134) is (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine).
What is the SMILES notation for (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)?
The canonical SMILES for (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) is C[C@@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.C[C@H](C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)?
The InChIKey is MLNFYRNUHMRTNU-GRFKIWPYSA-N. The full InChI is InChI=1S/2C15H12ClNO2.3C10H8N2/c2*1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h2*2-8,17H,1H3,(H,18,19);3*1-8H/t2*8-;;;/m10.../s1.
What are the key properties of (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine)?
(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) has a molecular weight of 1016.00 g/mol, XLogP of 14.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;tris(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139196134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).