CBTA.BPE-Form-II

Name: CBTA.BPE-Form-II — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₆₄H₅₆N₈O₁₆ — CID 139040777

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CBTA.BPE-Form-II

CBTA.BPE-Form-II (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 Name	CBTA.BPE-Form-II
PubChem CID	139040777
Molecular Formula	C₆₄H₅₆N₈O₁₆
Molecular Weight	1193.19 g/mol
Exact Mass	1192.38
IUPAC Name	bis(cyclobutane-1,2,3,4-tetracarboxylic acid);tetrakis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILES	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
InChI	InChI=1S/4C12H10N2.2C8H8O8/c41(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;29-5(10)1-2(6(11)12)4(8(15)16)3(1)7(13)14/h41-10H;21-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b42-1+;;/t;;;;21-,2+,3-,4+
InChIKey	JMQJMFJTYWUSBZ-MZOPEYPJSA-N
XLogP	8.19
TPSA	401.52 Å²
H-Bond Donors	8
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1193.19
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of CBTA.BPE-Form-II?

The IUPAC name of CBTA.BPE-Form-II (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 CBTA.BPE-Form-II?

The canonical SMILES for CBTA.BPE-Form-II 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 CBTA.BPE-Form-II?

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 CBTA.BPE-Form-II?

CBTA.BPE-Form-II 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 CBTA.BPE-Form-II is sourced from PubChem (CID 139040777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 139040777 — identifiers, structure, computed properties (public domain)

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