[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]oxy-(4-methylphenyl)phosphane

C47H32O4P2 — CID 58854971

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]oxy-(4-methylphenyl)phosphane
SMILESCc1ccc(POc2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)cc1
InChIInChI=1S/C47H32O4P2/c1-30-18-24-35(25-19-30)52-48-40-26-20-31-10-2-6-14-36(31)44(40)45-37-15-7-3-11-32(37)21-27-41(45)49-53-50-42-28-22-33-12-4-8-16-38(33)46(42)47-39-17-9-5-13-34(39)23-29-43(47)51-53/h2-29,52H,1H3
InChIKeyCNLKCGLTEZXDLB-UHFFFAOYSA-N
MW722.72 g/mol
LogP14.02
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]oxy-(4-methylphenyl)phosphane

[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]oxy-(4-methylphenyl)phosphane (PubChem CID 58854971) has the molecular formula C47H32O4P2 and a molecular weight of 722.72 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]oxy-(4-methylphenyl)phosphane.

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]oxy-(4-methylphenyl)phosphane
PubChem CID58854971
Molecular FormulaC47H32O4P2
Molecular Weight722.72 g/mol
Exact Mass722.18
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]oxy-(4-methylphenyl)phosphane
SMILESCc1ccc(POc2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)cc1
InChIInChI=1S/C47H32O4P2/c1-30-18-24-35(25-19-30)52-48-40-26-20-31-10-2-6-14-36(31)44(40)45-37-15-7-3-11-32(37)21-27-41(45)49-53-50-42-28-22-33-12-4-8-16-38(33)46(42)47-39-17-9-5-13-34(39)23-29-43(47)51-53/h2-29,52H,1H3
InChIKeyCNLKCGLTEZXDLB-UHFFFAOYSA-N
XLogP14.02
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.72
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]oxy-(4-methylphenyl)phosphane 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]oxy-(4-methylphenyl)phosphane?
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]oxy-(4-methylphenyl)phosphane (CID 58854971) 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]oxy-(4-methylphenyl)phosphane.
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]oxy-(4-methylphenyl)phosphane?
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]oxy-(4-methylphenyl)phosphane is Cc1ccc(POc2ccc3ccccc3c2-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]oxy-(4-methylphenyl)phosphane?
The InChIKey is CNLKCGLTEZXDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O4P2/c1-30-18-24-35(25-19-30)52-48-40-26-20-31-10-2-6-14-36(31)44(40)45-37-15-7-3-11-32(37)21-27-41(45)49-53-50-42-28-22-33-12-4-8-16-38(33)46(42)47-39-17-9-5-13-34(39)23-29-43(47)51-53/h2-29,52H,1H3.
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]oxy-(4-methylphenyl)phosphane?
[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]oxy-(4-methylphenyl)phosphane has a molecular weight of 722.72 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]oxy-(4-methylphenyl)phosphane is sourced from PubChem (CID 58854971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).