N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

C35H30NOP — CID 53300686

IUPACN-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCc1ccccc1[C@H](NC1c2ccccc2C=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H30NOP/c1-26-14-8-11-21-31(26)35(38(37,29-17-4-2-5-18-29)30-19-6-3-7-20-30)36-34-32-22-12-9-15-27(32)24-25-28-16-10-13-23-33(28)34/h2-25,34-36H,1H3/t35-/m1/s1
InChIKeyZVURMVLXTYMHFQ-PGUFJCEWSA-N
MW511.61 g/mol
LogP7.87
Rot. Bonds6

About N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine

N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (PubChem CID 53300686) has the molecular formula C35H30NOP and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.

Molecular Properties

Compound NameN-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
PubChem CID53300686
Molecular FormulaC35H30NOP
Molecular Weight511.61 g/mol
Exact Mass511.21
IUPAC NameN-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine
SMILESCc1ccccc1[C@H](NC1c2ccccc2C=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H30NOP/c1-26-14-8-11-21-31(26)35(38(37,29-17-4-2-5-18-29)30-19-6-3-7-20-30)36-34-32-22-12-9-15-27(32)24-25-28-16-10-13-23-33(28)34/h2-25,34-36H,1H3/t35-/m1/s1
InChIKeyZVURMVLXTYMHFQ-PGUFJCEWSA-N
XLogP7.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bis(5h-dibenzo[a,d]cyclohepten-5-yl)amine
CID 11650711
N-[(R)-bis(4-methylphenyl)phosphoryl-phenylmethyl]-1,1-diphenylmethanamine
CID 53300687
1-phenyl-N-tritylethanamine
CID 70688978
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 10887135
(1R)-1-phenyl-N-[(2-phenylphenyl)methyl]ethanamine
CID 15651974
(S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 12743567
(1S,2S)-N'-(2-diphenylphosphanylethyl)-1,2-diphenylethane-1,2-diamine
CID 118118730
N-benzyl-1-diphenylphosphoryl-1-(4-fluorophenyl)methanamine
CID 385490
benzhydryl-[2-cyclopropyl-4-(4-fluorophenyl)-1H-isoquinolin-3-yl]-oxophosphanium
CID 151320379
N-[(2-methylphenyl)-phenylmethyl]-1-phenylethanamine
CID 16385118
N-benzhydryl-1,1-diphenylmethanamine
CID 219149
(1S)-N-(dinaphthalen-1-ylmethyl)-1-phenylethanamine
CID 10905286

Frequently Asked Questions

What is the IUPAC name of N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The IUPAC name of N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine (CID 53300686) is N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine.
What is the SMILES notation for N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The canonical SMILES for N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is Cc1ccccc1[C@H](NC1c2ccccc2C=Cc2ccccc21)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
The InChIKey is ZVURMVLXTYMHFQ-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H30NOP/c1-26-14-8-11-21-31(26)35(38(37,29-17-4-2-5-18-29)30-19-6-3-7-20-30)36-34-32-22-12-9-15-27(32)24-25-28-16-10-13-23-33(28)34/h2-25,34-36H,1H3/t35-/m1/s1.
What are the key properties of N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine?
N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine has a molecular weight of 511.61 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-diphenylphosphoryl-(2-methylphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-amine is sourced from PubChem (CID 53300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).