N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine

C40H36NO2PSe — CID 101400723

IUPACN-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine
SMILES[Se]=P1(N(Cc2ccccc2)[C@H](c2ccccc2)C2CCCCC2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C40H36NO2PSe/c45-44(41(28-29-14-4-1-5-15-29)40(32-18-6-2-7-19-32)33-20-8-3-9-21-33)42-36-26-24-30-16-10-12-22-34(30)38(36)39-35-23-13-11-17-31(35)25-27-37(39)43-44/h1-2,4-7,10-19,22-27,33,40H,3,8-9,20-21,28H2/t40-/m1/s1
InChIKeyNNCQPKHMPHKWSS-RRHRGVEJSA-N
MW672.67 g/mol
LogP11.10
Rot. Bonds6

About N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine

N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine (PubChem CID 101400723) has the molecular formula C40H36NO2PSe and a molecular weight of 672.67 g/mol. Its IUPAC name is N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine.

Molecular Properties

Compound NameN-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine
PubChem CID101400723
Molecular FormulaC40H36NO2PSe
Molecular Weight672.67 g/mol
Exact Mass673.16
IUPAC NameN-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine
SMILES[Se]=P1(N(Cc2ccccc2)[C@H](c2ccccc2)C2CCCCC2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C40H36NO2PSe/c45-44(41(28-29-14-4-1-5-15-29)40(32-18-6-2-7-19-32)33-20-8-3-9-21-33)42-36-26-24-30-16-10-12-22-34(30)38(36)39-35-23-13-11-17-31(35)25-27-37(39)43-44/h1-2,4-7,10-19,22-27,33,40H,3,8-9,20-21,28H2/t40-/m1/s1
InChIKeyNNCQPKHMPHKWSS-RRHRGVEJSA-N
XLogP11.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.67
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine?
The IUPAC name of N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine (CID 101400723) is N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine.
What is the SMILES notation for N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine?
The canonical SMILES for N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine is [Se]=P1(N(Cc2ccccc2)[C@H](c2ccccc2)C2CCCCC2)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine?
The InChIKey is NNCQPKHMPHKWSS-RRHRGVEJSA-N. The full InChI is InChI=1S/C40H36NO2PSe/c45-44(41(28-29-14-4-1-5-15-29)40(32-18-6-2-7-19-32)33-20-8-3-9-21-33)42-36-26-24-30-16-10-12-22-34(30)38(36)39-35-23-13-11-17-31(35)25-27-37(39)43-44/h1-2,4-7,10-19,22-27,33,40H,3,8-9,20-21,28H2/t40-/m1/s1.
What are the key properties of N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine?
N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine has a molecular weight of 672.67 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(S)-cyclohexyl(phenyl)methyl]-13-selanylidene-12,14-dioxa-13λ5-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-amine is sourced from PubChem (CID 101400723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).