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

C60H45N7 — CID 20720472

IUPACN,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline
SMILESCc1cc(N(c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c(C)cc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C60H45N7/c1-34-28-52(37(4)25-46(34)49-31-40-13-7-19-61-55(40)58-43(49)16-10-22-64-58)67(53-29-35(2)47(26-38(53)5)50-32-41-14-8-20-62-56(41)59-44(50)17-11-23-65-59)54-30-36(3)48(27-39(54)6)51-33-42-15-9-21-63-57(42)60-45(51)18-12-24-66-60/h7-33H,1-6H3
InChIKeyXWOXMTOOWXPYRH-UHFFFAOYSA-N
MW864.07 g/mol
LogP15.30
Rot. Bonds6

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

N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline (PubChem CID 20720472) has the molecular formula C60H45N7 and a molecular weight of 864.07 g/mol. Its IUPAC name is N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline.

Molecular Properties

Compound NameN,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline
PubChem CID20720472
Molecular FormulaC60H45N7
Molecular Weight864.07 g/mol
Exact Mass863.37
IUPAC NameN,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline
SMILESCc1cc(N(c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c(C)cc1-c1cc2cccnc2c2ncccc12
InChIInChI=1S/C60H45N7/c1-34-28-52(37(4)25-46(34)49-31-40-13-7-19-61-55(40)58-43(49)16-10-22-64-58)67(53-29-35(2)47(26-38(53)5)50-32-41-14-8-20-62-56(41)59-44(50)17-11-23-65-59)54-30-36(3)48(27-39(54)6)51-33-42-15-9-21-63-57(42)60-45(51)18-12-24-66-60/h7-33H,1-6H3
InChIKeyXWOXMTOOWXPYRH-UHFFFAOYSA-N
XLogP15.30
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.07
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline?
The IUPAC name of N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline (CID 20720472) is N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline.
What is the SMILES notation for N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline?
The canonical SMILES for N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline is Cc1cc(N(c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c2cc(C)c(-c3cc4cccnc4c4ncccc34)cc2C)c(C)cc1-c1cc2cccnc2c2ncccc12.
What is the InChIKey of N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline?
The InChIKey is XWOXMTOOWXPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N7/c1-34-28-52(37(4)25-46(34)49-31-40-13-7-19-61-55(40)58-43(49)16-10-22-64-58)67(53-29-35(2)47(26-38(53)5)50-32-41-14-8-20-62-56(41)59-44(50)17-11-23-65-59)54-30-36(3)48(27-39(54)6)51-33-42-15-9-21-63-57(42)60-45(51)18-12-24-66-60/h7-33H,1-6H3.
What are the key properties of N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline?
N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline has a molecular weight of 864.07 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)phenyl]-2,5-dimethyl-4-(1,10-phenanthrolin-5-yl)aniline is sourced from PubChem (CID 20720472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).