2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline

C66H57N7 — CID 20735925

IUPAC2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline
SMILESCc1c(C)c(N(c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c(C)c(C)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C66H57N7/c1-34-40(7)64(41(8)35(2)55(34)52-31-46-19-13-25-67-58(46)61-49(52)22-16-28-70-61)73(65-42(9)36(3)56(37(4)43(65)10)53-32-47-20-14-26-68-59(47)62-50(53)23-17-29-71-62)66-44(11)38(5)57(39(6)45(66)12)54-33-48-21-15-27-69-60(48)63-51(54)24-18-30-72-63/h13-33H,1-12H3
InChIKeyNCZOHYXAYCHEQT-UHFFFAOYSA-N
MW948.23 g/mol
LogP17.15
Rot. Bonds6

About 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline

2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline (PubChem CID 20735925) has the molecular formula C66H57N7 and a molecular weight of 948.23 g/mol. Its IUPAC name is 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline
PubChem CID20735925
Molecular FormulaC66H57N7
Molecular Weight948.23 g/mol
Exact Mass947.47
IUPAC Name2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline
SMILESCc1c(C)c(N(c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c(C)c(C)c1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C66H57N7/c1-34-40(7)64(41(8)35(2)55(34)52-31-46-19-13-25-67-58(46)61-49(52)22-16-28-70-61)73(65-42(9)36(3)56(37(4)43(65)10)53-32-47-20-14-26-68-59(47)62-50(53)23-17-29-71-62)66-44(11)38(5)57(39(6)45(66)12)54-33-48-21-15-27-69-60(48)63-51(54)24-18-30-72-63/h13-33H,1-12H3
InChIKeyNCZOHYXAYCHEQT-UHFFFAOYSA-N
XLogP17.15
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.23
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline (CID 20735925) is 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline is Cc1c(C)c(N(c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c2c(C)c(C)c(-c3cc4cccnc4c4ncccc34)c(C)c2C)c(C)c(C)c1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline?
The InChIKey is NCZOHYXAYCHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N7/c1-34-40(7)64(41(8)35(2)55(34)52-31-46-19-13-25-67-58(46)61-49(52)22-16-28-70-61)73(65-42(9)36(3)56(37(4)43(65)10)53-32-47-20-14-26-68-59(47)62-50(53)23-17-29-71-62)66-44(11)38(5)57(39(6)45(66)12)54-33-48-21-15-27-69-60(48)63-51(54)24-18-30-72-63/h13-33H,1-12H3.
What are the key properties of 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline?
2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline has a molecular weight of 948.23 g/mol, XLogP of 17.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)-N,N-bis[2,3,5,6-tetramethyl-4-(1,10-phenanthrolin-5-yl)phenyl]aniline is sourced from PubChem (CID 20735925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).