N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline

C56H40N6 — CID 145110367

IUPACN-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline
SMILESC1=NC(c2ccc(N(c3ccc(-c4ccc(-c5cc(-c6ccccc6)cc6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)c3ccc(-c4ncccn4)cc3)cc2)=NCC1
InChIInChI=1S/C56H40N6/c1-3-11-39(12-4-1)45-37-51(54-52(38-45)50-15-7-8-16-53(50)62(54)46-13-5-2-6-14-46)42-19-17-40(18-20-42)41-21-27-47(28-22-41)61(48-29-23-43(24-30-48)55-57-33-9-34-58-55)49-31-25-44(26-32-49)56-59-35-10-36-60-56/h1-9,11-35,37-38H,10,36H2
InChIKeyKCTCYRQIMYVAKJ-UHFFFAOYSA-N
MW796.98 g/mol
LogP13.93
Rot. Bonds9

About N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline

N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline (PubChem CID 145110367) has the molecular formula C56H40N6 and a molecular weight of 796.98 g/mol. Its IUPAC name is N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline
PubChem CID145110367
Molecular FormulaC56H40N6
Molecular Weight796.98 g/mol
Exact Mass796.33
IUPAC NameN-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline
SMILESC1=NC(c2ccc(N(c3ccc(-c4ccc(-c5cc(-c6ccccc6)cc6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)c3ccc(-c4ncccn4)cc3)cc2)=NCC1
InChIInChI=1S/C56H40N6/c1-3-11-39(12-4-1)45-37-51(54-52(38-45)50-15-7-8-16-53(50)62(54)46-13-5-2-6-14-46)42-19-17-40(18-20-42)41-21-27-47(28-22-41)61(48-29-23-43(24-30-48)55-57-33-9-34-58-55)49-31-25-44(26-32-49)56-59-35-10-36-60-56/h1-9,11-35,37-38H,10,36H2
InChIKeyKCTCYRQIMYVAKJ-UHFFFAOYSA-N
XLogP13.93
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis(4-pyridin-2-ylphenyl)-4-(6,8,9-triphenylcarbazol-3-yl)aniline
CID 145110624
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(1,3,5-triphenylcarbazol-9-yl)phenyl]phenyl]aniline
CID 145110606
5,8,9-triphenyl-N-(4-phenylphenyl)-N-(4-pyrimidin-2-ylphenyl)carbazol-3-amine
CID 145110377
4-(1-naphthalen-1-yl-9-phenylcarbazol-3-yl)-N,N-diphenylaniline
CID 172504626
1,3-bis(3,5-diphenylphenyl)-9-phenylcarbazole
CID 160788442
N-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-[4-[N-ethenyl-C-[(Z)-prop-1-enyl]carbonimidoyl]phenyl]-4-pyridin-4-ylaniline
CID 145110411
4-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-N,N-diphenylaniline
CID 135225138
N,N-diphenyl-9-[4-[3-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]-5-pyrimidin-2-ylphenyl]phenyl]carbazol-3-amine
CID 130353343
3-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,9-diphenylcarbazole
CID 146648747
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
1,3-diphenyl-9-(4-phenylphenyl)-6-[4-(6,8,9-triphenylcarbazol-3-yl)phenyl]carbazole
CID 121449228
N,9-diphenyl-1-[4-(N-phenylanilino)phenyl]carbazol-3-amine
CID 146296558

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline?
The IUPAC name of N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline (CID 145110367) is N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline.
What is the SMILES notation for N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline?
The canonical SMILES for N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline is C1=NC(c2ccc(N(c3ccc(-c4ccc(-c5cc(-c6ccccc6)cc6c7ccccc7n(-c7ccccc7)c56)cc4)cc3)c3ccc(-c4ncccn4)cc3)cc2)=NCC1.
What is the InChIKey of N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline?
The InChIKey is KCTCYRQIMYVAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N6/c1-3-11-39(12-4-1)45-37-51(54-52(38-45)50-15-7-8-16-53(50)62(54)46-13-5-2-6-14-46)42-19-17-40(18-20-42)41-21-27-47(28-22-41)61(48-29-23-43(24-30-48)55-57-33-9-34-58-55)49-31-25-44(26-32-49)56-59-35-10-36-60-56/h1-9,11-35,37-38H,10,36H2.
What are the key properties of N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline?
N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline has a molecular weight of 796.98 g/mol, XLogP of 13.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydropyrimidin-2-yl)phenyl]-4-[4-(3,9-diphenylcarbazol-1-yl)phenyl]-N-(4-pyrimidin-2-ylphenyl)aniline is sourced from PubChem (CID 145110367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).