6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide

C44H43BrClO3P — CID 118135204

IUPAC6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide
SMILESCCc1cc(CC)c(-c2cc3ccccc3c3c2OP(=O)(Cl)Oc2c(-c4c(CC)cc(CC)cc4CC)cc4cc(Br)ccc4c2-3)c(CC)c1
InChIInChI=1S/C44H43BrClO3P/c1-7-26-19-28(9-3)39(29(10-4)20-26)37-24-32-15-13-14-16-35(32)41-42-36-18-17-34(45)23-33(36)25-38(44(42)49-50(46,47)48-43(37)41)40-30(11-5)21-27(8-2)22-31(40)12-6/h13-25H,7-12H2,1-6H3
InChIKeyKTZBNEPJTHYWNB-UHFFFAOYSA-N
MW766.16 g/mol
LogP14.25
Rot. Bonds8

About 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide

6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide (PubChem CID 118135204) has the molecular formula C44H43BrClO3P and a molecular weight of 766.16 g/mol. Its IUPAC name is 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide.

Molecular Properties

Compound Name6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide
PubChem CID118135204
Molecular FormulaC44H43BrClO3P
Molecular Weight766.16 g/mol
Exact Mass764.18
IUPAC Name6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide
SMILESCCc1cc(CC)c(-c2cc3ccccc3c3c2OP(=O)(Cl)Oc2c(-c4c(CC)cc(CC)cc4CC)cc4cc(Br)ccc4c2-3)c(CC)c1
InChIInChI=1S/C44H43BrClO3P/c1-7-26-19-28(9-3)39(29(10-4)20-26)37-24-32-15-13-14-16-35(32)41-42-36-18-17-34(45)23-33(36)25-38(44(42)49-50(46,47)48-43(37)41)40-30(11-5)21-27(8-2)22-31(40)12-6/h13-25H,7-12H2,1-6H3
InChIKeyKTZBNEPJTHYWNB-UHFFFAOYSA-N
XLogP14.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.16
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide?
The IUPAC name of 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide (CID 118135204) is 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide.
What is the SMILES notation for 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide?
The canonical SMILES for 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide is CCc1cc(CC)c(-c2cc3ccccc3c3c2OP(=O)(Cl)Oc2c(-c4c(CC)cc(CC)cc4CC)cc4cc(Br)ccc4c2-3)c(CC)c1.
What is the InChIKey of 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide?
The InChIKey is KTZBNEPJTHYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43BrClO3P/c1-7-26-19-28(9-3)39(29(10-4)20-26)37-24-32-15-13-14-16-35(32)41-42-36-18-17-34(45)23-33(36)25-38(44(42)49-50(46,47)48-43(37)41)40-30(11-5)21-27(8-2)22-31(40)12-6/h13-25H,7-12H2,1-6H3.
What are the key properties of 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide?
6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide has a molecular weight of 766.16 g/mol, XLogP of 14.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-10,16-bis(2,4,6-triethylphenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 118135204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).