N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide

C33H21F2N2O2P — CID 132595704

IUPACN-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide
SMILESFc1ccc(/N=C/N(c2ccc(F)cc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C33H21F2N2O2P/c34-24-11-15-26(16-12-24)36-21-37(27-17-13-25(35)14-18-27)40-38-30-19-9-22-5-1-3-7-28(22)32(30)33-29-8-4-2-6-23(29)10-20-31(33)39-40/h1-21H/b36-21+
InChIKeyMWTQODLEPIRXDV-QLQYKETESA-N
MW546.51 g/mol
LogP10.50
Rot. Bonds4

About N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide

N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide (PubChem CID 132595704) has the molecular formula C33H21F2N2O2P and a molecular weight of 546.51 g/mol. Its IUPAC name is N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide.

Molecular Properties

Compound NameN-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide
PubChem CID132595704
Molecular FormulaC33H21F2N2O2P
Molecular Weight546.51 g/mol
Exact Mass546.13
IUPAC NameN-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide
SMILESFc1ccc(/N=C/N(c2ccc(F)cc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1
InChIInChI=1S/C33H21F2N2O2P/c34-24-11-15-26(16-12-24)36-21-37(27-17-13-25(35)14-18-27)40-38-30-19-9-22-5-1-3-7-28(22)32(30)33-29-8-4-2-6-23(29)10-20-31(33)39-40/h1-21H/b36-21+
InChIKeyMWTQODLEPIRXDV-QLQYKETESA-N
XLogP10.50
TPSA41.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.51
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide?
The IUPAC name of N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide (CID 132595704) is N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide.
What is the SMILES notation for N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide?
The canonical SMILES for N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide is Fc1ccc(/N=C/N(c2ccc(F)cc2)p2oc3ccc4ccccc4c3c3c(ccc4ccccc43)o2)cc1.
What is the InChIKey of N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide?
The InChIKey is MWTQODLEPIRXDV-QLQYKETESA-N. The full InChI is InChI=1S/C33H21F2N2O2P/c34-24-11-15-26(16-12-24)36-21-37(27-17-13-25(35)14-18-27)40-38-30-19-9-22-5-1-3-7-28(22)32(30)33-29-8-4-2-6-23(29)10-20-31(33)39-40/h1-21H/b36-21+.
What are the key properties of N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide?
N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide has a molecular weight of 546.51 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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-yl)-N,N'-bis(4-fluorophenyl)methanimidamide is sourced from PubChem (CID 132595704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).