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)

C68H72N8 — CID 143239926

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)

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) (PubChem CID 143239926) has the molecular formula C68H72N8 and a molecular weight of 1001.38 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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 143239926
• Molecular Formula: C68H72N8
• Molecular Weight: 1001.38 g/mol
• Exact Mass: 1000.59
• IUPAC Name: 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)
• SMILES: C/C=C/NC.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.C=CC.C=CC.CN
• InChI: InChI=1S/C57H46N6.C4H9N.2C3H6.CH5N/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;1-3-4-5-2;2*1-3-2;1-2/h4-35,61H,1-2,58-60H2,3H3;3-5H,1-2H3;2*3H,1H2,2H3;2H2,1H3/b12-11-;4-3+
• InChIKey: WFKULQIAEQUGHQ-CGDRXYESSA-N
• XLogP: 16.40
• TPSA: 153.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.38
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)?

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene) (CID 143239926) 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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene).

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)?

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene) is C/C=C/NC.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.C=CC.C=CC.CN.

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)?

The InChIKey is WFKULQIAEQUGHQ-CGDRXYESSA-N. The full InChI is InChI=1S/C57H46N6.C4H9N.2C3H6.CH5N/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;1-3-4-5-2;2*1-3-2;1-2/h4-35,61H,1-2,58-60H2,3H3;3-5H,1-2H3;2*3H,1H2,2H3;2H2,1H3/b12-11-;4-3+;;;.

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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene)?

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) has a molecular weight of 1001.38 g/mol, XLogP of 16.40, 12 rotatable bonds, 6 hydrogen bond donors, and 8 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;methanamine;(E)-N-methylprop-1-en-1-amine;bis(prop-1-ene) is sourced from PubChem (CID 143239926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).