[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]-bis(3-methoxyphenyl)phosphane

C54H38O5P2 — CID 11468518

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]-bis(3-methoxyphenyl)phosphane
SMILESCOc1cccc(P(c2cccc(OC)c2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1
InChIInChI=1S/C54H38O5P2/c1-55-39-17-11-19-41(33-39)60(42-20-12-18-40(34-42)56-2)50-32-28-38-16-6-10-24-46(38)54(50)53-45-23-9-5-15-37(45)27-31-49(53)59-61-57-47-29-25-35-13-3-7-21-43(35)51(47)52-44-22-8-4-14-36(44)26-30-48(52)58-61/h3-34H,1-2H3
InChIKeyWOPUZLIKFADOFK-UHFFFAOYSA-N
MW828.84 g/mol
LogP14.19
Rot. Bonds8

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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)phosphane (PubChem CID 11468518) has the molecular formula C54H38O5P2 and a molecular weight of 828.84 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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)phosphane
PubChem CID11468518
Molecular FormulaC54H38O5P2
Molecular Weight828.84 g/mol
Exact Mass828.22
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]-bis(3-methoxyphenyl)phosphane
SMILESCOc1cccc(P(c2cccc(OC)c2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1
InChIInChI=1S/C54H38O5P2/c1-55-39-17-11-19-41(33-39)60(42-20-12-18-40(34-42)56-2)50-32-28-38-16-6-10-24-46(38)54(50)53-45-23-9-5-15-37(45)27-31-49(53)59-61-57-47-29-25-35-13-3-7-21-43(35)51(47)52-44-22-8-4-14-36(44)26-30-48(52)58-61/h3-34H,1-2H3
InChIKeyWOPUZLIKFADOFK-UHFFFAOYSA-N
XLogP14.19
TPSA53.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.84
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)phosphane (CID 11468518) 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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)phosphane is COc1cccc(P(c2cccc(OC)c2)c2ccc3ccccc3c2-c2c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc3ccccc23)c1.
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]-bis(3-methoxyphenyl)phosphane?
The InChIKey is WOPUZLIKFADOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38O5P2/c1-55-39-17-11-19-41(33-39)60(42-20-12-18-40(34-42)56-2)50-32-28-38-16-6-10-24-46(38)54(50)53-45-23-9-5-15-37(45)27-31-49(53)59-61-57-47-29-25-35-13-3-7-21-43(35)51(47)52-44-22-8-4-14-36(44)26-30-48(52)58-61/h3-34H,1-2H3.
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]-bis(3-methoxyphenyl)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]-bis(3-methoxyphenyl)phosphane has a molecular weight of 828.84 g/mol, XLogP of 14.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-bis(3-methoxyphenyl)phosphane is sourced from PubChem (CID 11468518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).