(1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine

C61H42N2 — CID 135162870

About (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine

(1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine (PubChem CID 135162870) has the molecular formula C61H42N2 and a molecular weight of 803.02 g/mol. Its IUPAC name is (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine
• PubChem CID: 135162870
• Molecular Formula: C61H42N2
• Molecular Weight: 803.02 g/mol
• Exact Mass: 802.33
• IUPAC Name: (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine
• SMILES: N/C(=C\C(=C/Cc1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1)c1ccc2ccccc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C61H42N2/c62-57(48-35-33-42-15-5-7-17-45(42)37-48)38-47(46-34-32-41-14-4-6-16-44(41)36-46)31-28-40-26-29-43(30-27-40)55-39-56-51-21-9-11-23-53(51)61-60(59(56)52-22-10-8-20-50(52)55)54-24-12-13-25-58(54)63(61)49-18-2-1-3-19-49/h1-27,29-39H,28,62H2/b47-31+,57-38-
• InChIKey: QSCRHQJGOBMSCW-AJGFCZGBSA-N
• XLogP: 15.84
• TPSA: 30.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	15.84
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 (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine?

The IUPAC name of (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine (CID 135162870) is (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine?

The canonical SMILES for (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine is N/C(=C\C(=C/Cc1ccc(-c2cc3c4ccccc4c4c(c5ccccc5n4-c4ccccc4)c3c3ccccc23)cc1)c1ccc2ccccc2c1)c1ccc2ccccc2c1.

What is the InChIKey of (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine?

The InChIKey is QSCRHQJGOBMSCW-AJGFCZGBSA-N. The full InChI is InChI=1S/C61H42N2/c62-57(48-35-33-42-15-5-7-17-45(42)37-48)38-47(46-34-32-41-14-4-6-16-44(41)36-46)31-28-40-26-29-43(30-27-40)55-39-56-51-21-9-11-23-53(51)61-60(59(56)52-22-10-8-20-50(52)55)54-24-12-13-25-58(54)63(61)49-18-2-1-3-19-49/h1-27,29-39H,28,62H2/b47-31+,57-38-.

What are the key properties of (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine?

(1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine has a molecular weight of 803.02 g/mol, XLogP of 15.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-1,3-dinaphthalen-2-yl-5-[4-(9-phenyl-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-19-yl)phenyl]penta-1,3-dien-1-amine is sourced from PubChem (CID 135162870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).