3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide

C23H32O2P2+2 — CID 146502994

IUPAC3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide
SMILESO=[P+]1CCCCC2C(=Cc3ccccc32)CC[P+](=O)CC2CCC(CC1)C2
InChIInChI=1S/C23H32O2P2/c24-26-12-4-3-7-23-21(16-20-5-1-2-6-22(20)23)11-14-27(25)17-19-9-8-18(15-19)10-13-26/h1-2,5-6,16,18-19,23H,3-4,7-15,17H2/q+2
InChIKeyYCRVHCIQSXXSDJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP7.20
Rot. Bonds

About 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide

3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide (PubChem CID 146502994) has the molecular formula C23H32O2P2+2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide.

Molecular Properties

Compound Name3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide
PubChem CID146502994
Molecular FormulaC23H32O2P2+2
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide
SMILESO=[P+]1CCCCC2C(=Cc3ccccc32)CC[P+](=O)CC2CCC(CC1)C2
InChIInChI=1S/C23H32O2P2/c24-26-12-4-3-7-23-21(16-20-5-1-2-6-22(20)23)11-14-27(25)17-19-9-8-18(15-19)10-13-26/h1-2,5-6,16,18-19,23H,3-4,7-15,17H2/q+2
InChIKeyYCRVHCIQSXXSDJ-UHFFFAOYSA-N
XLogP7.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 67656139

Frequently Asked Questions

What is the IUPAC name of 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide?
The IUPAC name of 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide (CID 146502994) is 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide.
What is the SMILES notation for 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide?
The canonical SMILES for 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide is O=[P+]1CCCCC2C(=Cc3ccccc32)CC[P+](=O)CC2CCC(CC1)C2.
What is the InChIKey of 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide?
The InChIKey is YCRVHCIQSXXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2P2/c24-26-12-4-3-7-23-21(16-20-5-1-2-6-22(20)23)11-14-27(25)17-19-9-8-18(15-19)10-13-26/h1-2,5-6,16,18-19,23H,3-4,7-15,17H2/q+2.
What are the key properties of 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide?
3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide has a molecular weight of 402.46 g/mol, XLogP of 7.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-diphosphoniatetracyclo[20.2.1.06,14.08,13]pentacosa-6,8,10,12-tetraene 3,19-dioxide is sourced from PubChem (CID 146502994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).