(2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine

C55H42N2 — CID 166702498

About (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine

(2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine (PubChem CID 166702498) has the molecular formula C55H42N2 and a molecular weight of 730.96 g/mol. Its IUPAC name is (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine
• PubChem CID: 166702498
• Molecular Formula: C55H42N2
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.33
• IUPAC Name: (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine
• SMILES: NC(/C=C(\C=C\c1cc2ccccc2c2c1CCC=C2)c1ccccc1)C1C=CC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)=CC1
• InChI: InChI=1S/C55H42N2/c56-51(35-39(36-14-2-1-3-15-36)26-27-41-34-40-17-5-6-18-43(40)46-21-9-8-19-44(41)46)38-28-31-42(32-29-38)57-52-25-13-12-24-50(52)54-53-45-20-7-4-16-37(45)30-33-48(53)47-22-10-11-23-49(47)55(54)57/h1-7,9-18,20-28,30-35,38,51H,8,19,29,56H2/b27-26+,39-35+
• InChIKey: CGZXPFRCNSKDDI-BOEASHCJSA-N
• XLogP: 13.91
• TPSA: 30.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine (CID 166702498) is (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine is NC(/C=C(\C=C\c1cc2ccccc2c2c1CCC=C2)c1ccccc1)C1C=CC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)=CC1.

What is the InChIKey of (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine?

The InChIKey is CGZXPFRCNSKDDI-BOEASHCJSA-N. The full InChI is InChI=1S/C55H42N2/c56-51(35-39(36-14-2-1-3-15-36)26-27-41-34-40-17-5-6-18-43(40)46-21-9-8-19-44(41)46)38-28-31-42(32-29-38)57-52-25-13-12-24-50(52)54-53-45-20-7-4-16-37(45)30-33-48(53)47-22-10-11-23-49(47)55(54)57/h1-7,9-18,20-28,30-35,38,51H,8,19,29,56H2/b27-26+,39-35+.

What are the key properties of (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine?

(2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine has a molecular weight of 730.96 g/mol, XLogP of 13.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-1-[4-(9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaen-9-yl)cyclohexa-2,4-dien-1-yl]-5-(7,8-dihydrophenanthren-9-yl)-3-phenylpenta-2,4-dien-1-amine is sourced from PubChem (CID 166702498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).