4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline

C53H54N4P2 — CID 143428787

IUPAC4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2ccc3c(c2-c2c(P(c4ccc(N(C)C)cc4)c4ccc(N(C)C)cc4)ccc4ccccc24)CC=CC=C3)cc1
InChIInChI=1S/C53H54N4P2/c1-54(2)40-20-28-44(29-21-40)58(45-30-22-41(23-31-45)55(3)4)50-36-18-38-14-10-9-11-16-48(38)52(50)53-49-17-13-12-15-39(49)19-37-51(53)59(46-32-24-42(25-33-46)56(5)6)47-34-26-43(27-35-47)57(7)8/h9-15,17-37H,16H2,1-8H3
InChIKeyLSJFBQNZMDQFHW-UHFFFAOYSA-N
MW808.99 g/mol
LogP9.41
Rot. Bonds11

About 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline

4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline (PubChem CID 143428787) has the molecular formula C53H54N4P2 and a molecular weight of 808.99 g/mol. Its IUPAC name is 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
PubChem CID143428787
Molecular FormulaC53H54N4P2
Molecular Weight808.99 g/mol
Exact Mass808.38
IUPAC Name4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2ccc3c(c2-c2c(P(c4ccc(N(C)C)cc4)c4ccc(N(C)C)cc4)ccc4ccccc24)CC=CC=C3)cc1
InChIInChI=1S/C53H54N4P2/c1-54(2)40-20-28-44(29-21-40)58(45-30-22-41(23-31-45)55(3)4)50-36-18-38-14-10-9-11-16-48(38)52(50)53-49-17-13-12-15-39(49)19-37-51(53)59(46-32-24-42(25-33-46)56(5)6)47-34-26-43(27-35-47)57(7)8/h9-15,17-37H,16H2,1-8H3
InChIKeyLSJFBQNZMDQFHW-UHFFFAOYSA-N
XLogP9.41
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline (CID 143428787) is 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline is CN(C)c1ccc(P(c2ccc(N(C)C)cc2)c2ccc3c(c2-c2c(P(c4ccc(N(C)C)cc4)c4ccc(N(C)C)cc4)ccc4ccccc24)CC=CC=C3)cc1.
What is the InChIKey of 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
The InChIKey is LSJFBQNZMDQFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54N4P2/c1-54(2)40-20-28-44(29-21-40)58(45-30-22-41(23-31-45)55(3)4)50-36-18-38-14-10-9-11-16-48(38)52(50)53-49-17-13-12-15-39(49)19-37-51(53)59(46-32-24-42(25-33-46)56(5)6)47-34-26-43(27-35-47)57(7)8/h9-15,17-37H,16H2,1-8H3.
What are the key properties of 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline?
4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline has a molecular weight of 808.99 g/mol, XLogP of 9.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-bis[4-(dimethylamino)phenyl]phosphanylnaphthalen-1-yl]-9H-benzo[7]annulen-2-yl]-[4-(dimethylamino)phenyl]phosphanyl]-N,N-dimethylaniline is sourced from PubChem (CID 143428787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).