3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline

C57H46N6 — CID 143239927

IUPAC3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline
SMILESC=C(/C=C\C(=C)c1cccc2ccccc12)c1nc(-c2ccc(-c3cc(N)cc(-c4ccc(N)cc4)c3)cc2)cc(-c2ccc(-c3cc(NC)cc(-c4ccc(N)cc4)c3)cc2)n1
InChIInChI=1S/C57H46N6/c1-36(53-10-6-8-42-7-4-5-9-54(42)53)11-12-37(2)57-62-55(43-17-13-38(14-18-43)45-29-46(32-51(60)31-45)40-21-25-49(58)26-22-40)35-56(63-57)44-19-15-39(16-20-44)47-30-48(34-52(33-47)61-3)41-23-27-50(59)28-24-41/h4-35,61H,1-2,58-60H2,3H3/b12-11-
InChIKeyGQESKMOZRRHFOK-QXMHVHEDSA-N
MW815.04 g/mol
LogP13.70
Rot. Bonds11

About 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline

3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline (PubChem CID 143239927) has the molecular formula C57H46N6 and a molecular weight of 815.04 g/mol. Its IUPAC name is 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline.

Molecular Properties

Compound Name3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline
PubChem CID143239927
Molecular FormulaC57H46N6
Molecular Weight815.04 g/mol
Exact Mass814.38
IUPAC Name3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline
SMILESC=C(/C=C\C(=C)c1cccc2ccccc12)c1nc(-c2ccc(-c3cc(N)cc(-c4ccc(N)cc4)c3)cc2)cc(-c2ccc(-c3cc(NC)cc(-c4ccc(N)cc4)c3)cc2)n1
InChIInChI=1S/C57H46N6/c1-36(53-10-6-8-42-7-4-5-9-54(42)53)11-12-37(2)57-62-55(43-17-13-38(14-18-43)45-29-46(32-51(60)31-45)40-21-25-49(58)26-22-40)35-56(63-57)44-19-15-39(16-20-44)47-30-48(34-52(33-47)61-3)41-23-27-50(59)28-24-41/h4-35,61H,1-2,58-60H2,3H3/b12-11-
InChIKeyGQESKMOZRRHFOK-QXMHVHEDSA-N
XLogP13.70
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 513.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)
CID 143239926
5-[6-[3,5-bis(methylamino)phenyl]-2-phenylpyrimidin-4-yl]-3-N-methylbenzene-1,3-diamine
CID 143240013
acetylene;3-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-6-[3-(methylamino)phenyl]-2-pyridinyl]aniline
CID 143239809
3-[4,6-bis[3-(methylamino)phenyl]pyrimidin-2-yl]aniline
CID 143239907
3-[4-[3-(methylamino)phenyl]-6-phenyl-1,3,5-triazin-2-yl]aniline
CID 143239836
3-[6-(3-aminophenyl)-4-[4-(3,5-diphenylphenyl)phenyl]-2-pyridinyl]aniline
CID 143332124
4-[2,6-bis(4-aminophenyl)-4-pyridinyl]aniline
CID 86022231
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227
N-methyl-4-[3-[6-[3-[4-(methylamino)phenyl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]aniline
CID 143239958
2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
CID 143250772
4-[2-(4-aminophenyl)-6-phenylpyrimidin-4-yl]aniline
CID 630837
4-(4,6-diphenylpyrimidin-2-yl)aniline
CID 629613

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline?
The IUPAC name of 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline (CID 143239927) is 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline.
What is the SMILES notation for 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline?
The canonical SMILES for 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline is C=C(/C=C\C(=C)c1cccc2ccccc12)c1nc(-c2ccc(-c3cc(N)cc(-c4ccc(N)cc4)c3)cc2)cc(-c2ccc(-c3cc(NC)cc(-c4ccc(N)cc4)c3)cc2)n1.
What is the InChIKey of 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline?
The InChIKey is GQESKMOZRRHFOK-QXMHVHEDSA-N. The full InChI is InChI=1S/C57H46N6/c1-36(53-10-6-8-42-7-4-5-9-54(42)53)11-12-37(2)57-62-55(43-17-13-38(14-18-43)45-29-46(32-51(60)31-45)40-21-25-49(58)26-22-40)35-56(63-57)44-19-15-39(16-20-44)47-30-48(34-52(33-47)61-3)41-23-27-50(59)28-24-41/h4-35,61H,1-2,58-60H2,3H3/b12-11-.
What are the key properties of 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline?
3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline has a molecular weight of 815.04 g/mol, XLogP of 13.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-5-[4-[6-[4-[3-(4-aminophenyl)-5-(methylamino)phenyl]phenyl]-2-[(3Z)-5-naphthalen-1-ylhexa-1,3,5-trien-2-yl]pyrimidin-4-yl]phenyl]aniline is sourced from PubChem (CID 143239927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).