N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline

C62H51N2O3PS2 — CID 163701986

IUPACN-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21
InChIInChI=1S/C62H51N2O3PS2/c1-41-19-12-15-26-50(41)63(46-22-8-6-9-23-46)47-35-31-44(32-36-47)57-39-55-61(69-57)60(59-53(66-4)29-18-30-54(59)67-5)62-56(68(55,65)49-24-10-7-11-25-49)40-58(70-62)45-33-37-48(38-34-45)64(51-27-16-13-20-42(51)2)52-28-17-14-21-43(52)3/h6-40,60H,1-5H3
InChIKeyKBUSSDSRSCQAMC-UHFFFAOYSA-N
MW967.21 g/mol
LogP16.16
Rot. Bonds12

About N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline

N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline (PubChem CID 163701986) has the molecular formula C62H51N2O3PS2 and a molecular weight of 967.21 g/mol. Its IUPAC name is N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline
PubChem CID163701986
Molecular FormulaC62H51N2O3PS2
Molecular Weight967.21 g/mol
Exact Mass966.31
IUPAC NameN-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21
InChIInChI=1S/C62H51N2O3PS2/c1-41-19-12-15-26-50(41)63(46-22-8-6-9-23-46)47-35-31-44(32-36-47)57-39-55-61(69-57)60(59-53(66-4)29-18-30-54(59)67-5)62-56(68(55,65)49-24-10-7-11-25-49)40-58(70-62)45-33-37-48(38-34-45)64(51-27-16-13-20-42(51)2)52-28-17-14-21-43(52)3/h6-40,60H,1-5H3
InChIKeyKBUSSDSRSCQAMC-UHFFFAOYSA-N
XLogP16.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline?
The IUPAC name of N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline (CID 163701986) is N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline.
What is the SMILES notation for N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline?
The canonical SMILES for N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline is COc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21.
What is the InChIKey of N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline?
The InChIKey is KBUSSDSRSCQAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51N2O3PS2/c1-41-19-12-15-26-50(41)63(46-22-8-6-9-23-46)47-35-31-44(32-36-47)57-39-55-61(69-57)60(59-53(66-4)29-18-30-54(59)67-5)62-56(68(55,65)49-24-10-7-11-25-49)40-58(70-62)45-33-37-48(38-34-45)64(51-27-16-13-20-42(51)2)52-28-17-14-21-43(52)3/h6-40,60H,1-5H3.
What are the key properties of N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline?
N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline has a molecular weight of 967.21 g/mol, XLogP of 16.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline is sourced from PubChem (CID 163701986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).