[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane

C38H34O3P2 — CID 122389537

IUPAC[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2Op2oc3ccc4c(c3c3c5c(ccc3o2)CCCC5)CCCC4)cc1
InChIInChI=1S/C38H34O3P2/c1-3-15-29(16-4-1)42(30-17-5-2-6-18-30)36-22-12-11-21-33(36)39-43-40-34-25-23-27-13-7-9-19-31(27)37(34)38-32-20-10-8-14-28(32)24-26-35(38)41-43/h1-6,11-12,15-18,21-26H,7-10,13-14,19-20H2
InChIKeyBSOCTSSVPVRDKC-UHFFFAOYSA-N
MW600.64 g/mol
LogP9.65
Rot. Bonds5

About [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane

[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane (PubChem CID 122389537) has the molecular formula C38H34O3P2 and a molecular weight of 600.64 g/mol. Its IUPAC name is [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane
PubChem CID122389537
Molecular FormulaC38H34O3P2
Molecular Weight600.64 g/mol
Exact Mass600.20
IUPAC Name[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane
SMILESc1ccc(P(c2ccccc2)c2ccccc2Op2oc3ccc4c(c3c3c5c(ccc3o2)CCCC5)CCCC4)cc1
InChIInChI=1S/C38H34O3P2/c1-3-15-29(16-4-1)42(30-17-5-2-6-18-30)36-22-12-11-21-33(36)39-43-40-34-25-23-27-13-7-9-19-31(27)37(34)38-32-20-10-8-14-28(32)24-26-35(38)41-43/h1-6,11-12,15-18,21-26H,7-10,13-14,19-20H2
InChIKeyBSOCTSSVPVRDKC-UHFFFAOYSA-N
XLogP9.65
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane?
The IUPAC name of [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane (CID 122389537) is [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane.
What is the SMILES notation for [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane?
The canonical SMILES for [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane is c1ccc(P(c2ccccc2)c2ccccc2Op2oc3ccc4c(c3c3c5c(ccc3o2)CCCC5)CCCC4)cc1.
What is the InChIKey of [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane?
The InChIKey is BSOCTSSVPVRDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34O3P2/c1-3-15-29(16-4-1)42(30-17-5-2-6-18-30)36-22-12-11-21-33(36)39-43-40-34-25-23-27-13-7-9-19-31(27)37(34)38-32-20-10-8-14-28(32)24-26-35(38)41-43/h1-6,11-12,15-18,21-26H,7-10,13-14,19-20H2.
What are the key properties of [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane?
[2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane has a molecular weight of 600.64 g/mol, XLogP of 9.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yloxy)phenyl]-diphenylphosphane is sourced from PubChem (CID 122389537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).