bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C64H56N8O16 — CID 139040777

IUPACbis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/4C12H10N2.2C8H8O8/c4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h4*1-10H;2*1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b4*2-1+;;/t;;;;2*1-,2+,3-,4+
InChIKeyJMQJMFJTYWUSBZ-MZOPEYPJSA-N
MW1193.19 g/mol
LogP8.19
Rot. Bonds16

About bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139040777) has the molecular formula C64H56N8O16 and a molecular weight of 1193.19 g/mol. Its IUPAC name is bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Namebis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139040777
Molecular FormulaC64H56N8O16
Molecular Weight1193.19 g/mol
Exact Mass1192.38
IUPAC Namebis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O
InChIInChI=1S/4C12H10N2.2C8H8O8/c4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h4*1-10H;2*1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b4*2-1+;;/t;;;;2*1-,2+,3-,4+
InChIKeyJMQJMFJTYWUSBZ-MZOPEYPJSA-N
XLogP8.19
TPSA401.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.19
LogP ≤ 58.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139040777) is bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.O=C(O)[C@H]1[C@@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)O.
What is the InChIKey of bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is JMQJMFJTYWUSBZ-MZOPEYPJSA-N. The full InChI is InChI=1S/4C12H10N2.2C8H8O8/c4*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*9-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h4*1-10H;2*1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b4*2-1+;;/t;;;;2*1-,2+,3-,4+.
What are the key properties of bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 1193.19 g/mol, XLogP of 8.19, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).