(2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

C51H41N5 — CID 142289590

About (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene

(2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (PubChem CID 142289590) has the molecular formula C51H41N5 and a molecular weight of 723.92 g/mol. Its IUPAC name is (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 142289590
• Molecular Formula: C51H41N5
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.34
• IUPAC Name: (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
• SMILES: Cn1c2ccccc2c2c3ccc4ccc5c(c6ccccc6n5-c5ccc(-c6ccccc6)cc5)c4c3ccc21.[H]/N=C(C(/N)=C(N)/C=C\C)\c1ccccc1
• InChI: InChI=1S/C39H26N2.C12H15N3/c1-40-33-13-7-5-11-31(33)38-30-21-17-27-18-23-36-39(37(27)29(30)22-24-35(38)40)32-12-6-8-14-34(32)41(36)28-19-15-26(16-20-28)25-9-3-2-4-10-25;1-2-6-10(13)12(15)11(14)9-7-4-3-5-8-9/h2-24H,1H3;2-8,14H,13,15H2,1H3/b;6-2-,12-10+,14-11+
• InChIKey: IYUFGDUDNHTWKH-QZECESEBSA-N
• XLogP: 12.16
• TPSA: 85.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene (CID 142289590) is (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is Cn1c2ccccc2c2c3ccc4ccc5c(c6ccccc6n5-c5ccc(-c6ccccc6)cc5)c4c3ccc21.[H]/N=C(C(/N)=C(N)/C=C\C)\c1ccccc1.

What is the InChIKey of (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

The InChIKey is IYUFGDUDNHTWKH-QZECESEBSA-N. The full InChI is InChI=1S/C39H26N2.C12H15N3/c1-40-33-13-7-5-11-31(33)38-30-21-17-27-18-23-36-39(37(27)29(30)22-24-35(38)40)32-12-6-8-14-34(32)41(36)28-19-15-26(16-20-28)25-9-3-2-4-10-25;1-2-6-10(13)12(15)11(14)9-7-4-3-5-8-9/h2-24H,1H3;2-8,14H,13,15H2,1H3/b;6-2-,12-10+,14-11+.

What are the key properties of (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene?

(2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene has a molecular weight of 723.92 g/mol, XLogP of 12.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-1-imino-1-phenylhexa-2,4-diene-2,3-diamine;25-methyl-10-(4-phenylphenyl)-10,25-diazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 142289590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).