[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane

C45H37NO3P2 — CID 164671720

IUPAC[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane
SMILESCCCCC1C=Cc2cccc(P(c3ccccc3)c3ccccc3)c2N1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C45H37NO3P2/c1-2-3-18-35-29-26-34-17-14-25-42(50(36-19-6-4-7-20-36)37-21-8-5-9-22-37)45(34)46(35)49-51-47-40-30-27-32-15-10-12-23-38(32)43(40)44-39-24-13-11-16-33(39)28-31-41(44)48-51/h4-17,19-31,35H,2-3,18H2,1H3
InChIKeyAJLFWTPZSNNUHA-UHFFFAOYSA-N
MW701.74 g/mol
LogP11.79
Rot. Bonds8

About [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane

[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane (PubChem CID 164671720) has the molecular formula C45H37NO3P2 and a molecular weight of 701.74 g/mol. Its IUPAC name is [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane.

Molecular Properties

Compound Name[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane
PubChem CID164671720
Molecular FormulaC45H37NO3P2
Molecular Weight701.74 g/mol
Exact Mass701.22
IUPAC Name[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane
SMILESCCCCC1C=Cc2cccc(P(c3ccccc3)c3ccccc3)c2N1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C45H37NO3P2/c1-2-3-18-35-29-26-34-17-14-25-42(50(36-19-6-4-7-20-36)37-21-8-5-9-22-37)45(34)46(35)49-51-47-40-30-27-32-15-10-12-23-38(32)43(40)44-39-24-13-11-16-33(39)28-31-41(44)48-51/h4-17,19-31,35H,2-3,18H2,1H3
InChIKeyAJLFWTPZSNNUHA-UHFFFAOYSA-N
XLogP11.79
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.74
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane?
The IUPAC name of [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane (CID 164671720) is [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane.
What is the SMILES notation for [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane?
The canonical SMILES for [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane is CCCCC1C=Cc2cccc(P(c3ccccc3)c3ccccc3)c2N1Op1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane?
The InChIKey is AJLFWTPZSNNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37NO3P2/c1-2-3-18-35-29-26-34-17-14-25-42(50(36-19-6-4-7-20-36)37-21-8-5-9-22-37)45(34)46(35)49-51-47-40-30-27-32-15-10-12-23-38(32)43(40)44-39-24-13-11-16-33(39)28-31-41(44)48-51/h4-17,19-31,35H,2-3,18H2,1H3.
What are the key properties of [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane?
[2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane has a molecular weight of 701.74 g/mol, XLogP of 11.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-1-(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)-2H-quinolin-8-yl]-diphenylphosphane is sourced from PubChem (CID 164671720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).