[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

C52H34O3P2 — CID 10898017

IUPAC[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)cc1
InChIInChI=1S/C52H34O3P2/c1-3-19-39(20-4-1)56(40-21-5-2-6-22-40)48-34-30-38-18-10-14-26-44(38)52(48)51-43-25-13-9-17-37(43)29-33-47(51)55-57-53-45-31-27-35-15-7-11-23-41(35)49(45)50-42-24-12-8-16-36(42)28-32-46(50)54-57/h1-34H
InChIKeyHRJABHWZEQHPFS-UHFFFAOYSA-N
MW768.79 g/mol
LogP14.17
Rot. Bonds6

About [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (PubChem CID 10898017) has the molecular formula C52H34O3P2 and a molecular weight of 768.79 g/mol. Its IUPAC name is [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
PubChem CID10898017
Molecular FormulaC52H34O3P2
Molecular Weight768.79 g/mol
Exact Mass768.20
IUPAC Name[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)cc1
InChIInChI=1S/C52H34O3P2/c1-3-19-39(20-4-1)56(40-21-5-2-6-22-40)48-34-30-38-18-10-14-26-44(38)52(48)51-43-25-13-9-17-37(43)29-33-47(51)55-57-53-45-31-27-35-15-7-11-23-41(35)49(45)50-42-24-12-8-16-36(42)28-32-46(50)54-57/h1-34H
InChIKeyHRJABHWZEQHPFS-UHFFFAOYSA-N
XLogP14.17
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.79
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The IUPAC name of [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (CID 10898017) is [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.
What is the SMILES notation for [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The canonical SMILES for [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)cc1.
What is the InChIKey of [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The InChIKey is HRJABHWZEQHPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34O3P2/c1-3-19-39(20-4-1)56(40-21-5-2-6-22-40)48-34-30-38-18-10-14-26-44(38)52(48)51-43-25-13-9-17-37(43)29-33-47(51)55-57-53-45-31-27-35-15-7-11-23-41(35)49(45)50-42-24-12-8-16-36(42)28-32-46(50)54-57/h1-34H.
What are the key properties of [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
[1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane has a molecular weight of 768.79 g/mol, XLogP of 14.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is sourced from PubChem (CID 10898017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).