Finishnk734pic

C72H74N6O12 — CID 139145024

IUPAChexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)C(=O)O)CC5=C(C(=CC(=C5)C(=O)O)CC1=CC(=C2)C(=O)O)OC)OC)C(=O)O
InChIInChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3
InChIKeyGSTXNLCFCXCZGQ-UHFFFAOYSA-N
MW1215.40 g/mol
LogP—
Rot. Bonds8

About Finishnk734pic

Finishnk734pic (PubChem CID 139145024) has the molecular formula C72H74N6O12 and a molecular weight of 1215.40 g/mol. Its IUPAC name is hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid.

Molecular Properties

Compound NameFinishnk734pic
PubChem CID139145024
Molecular FormulaC72H74N6O12
Molecular Weight1215.40 g/mol
Exact Mass1214.54
IUPAC Namehexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid
SMILESCC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)C(=O)O)CC5=C(C(=CC(=C5)C(=O)O)CC1=CC(=C2)C(=O)O)OC)OC)C(=O)O
InChIInChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3
InChIKeyGSTXNLCFCXCZGQ-UHFFFAOYSA-N
XLogP—
TPSA263.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms90
Complexity982

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of Finishnk734pic?
The IUPAC name of Finishnk734pic (CID 139145024) is hexakis(4-methylpyridine);25,26,27,28-tetramethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarboxylic acid.
What is the SMILES notation for Finishnk734pic?
The canonical SMILES for Finishnk734pic is CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.CC1=CC=NC=C1.COC1=C2CC3=CC(=CC(=C3OC)CC4=C(C(=CC(=C4)C(=O)O)CC5=C(C(=CC(=C5)C(=O)O)CC1=CC(=C2)C(=O)O)OC)OC)C(=O)O.
What is the InChIKey of Finishnk734pic?
The InChIKey is GSTXNLCFCXCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O12.6C6H7N/c1-45-29-17-5-19-11-26(34(39)40)13-21(30(19)46-2)7-23-15-28(36(43)44)16-24(32(23)48-4)8-22-14-27(35(41)42)12-20(31(22)47-3)6-18(29)10-25(9-17)33(37)38;6*1-6-2-4-7-5-3-6/h9-16H,5-8H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44);6*2-5H,1H3.
What are the key properties of Finishnk734pic?
Finishnk734pic has a molecular weight of 1215.40 g/mol, XLogP of not available, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for Finishnk734pic is sourced from PubChem (CID 139145024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).