12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine

C39H35N — CID 123491046

About 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine

12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine (PubChem CID 123491046) has the molecular formula C39H35N and a molecular weight of 517.72 g/mol. Its IUPAC name is 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine.

Molecular Properties

• Compound Name: 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine
• PubChem CID: 123491046
• Molecular Formula: C39H35N
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.28
• IUPAC Name: 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine
• SMILES: C=CC(=CC)N(c1ccccc1)c1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)-c1ccccc1C3(C)C
• InChI: InChI=1S/C39H35N/c1-7-25(8-2)40(26-16-10-9-11-17-26)36-24-35-37(29-20-13-12-19-28(29)36)31-23-33-30(22-34(31)39(35,5)6)27-18-14-15-21-32(27)38(33,3)4/h7-24H,1H2,2-6H3
• InChIKey: JGWRRDMHCLKBGW-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine?

The IUPAC name of 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine (CID 123491046) is 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine.

What is the SMILES notation for 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine?

The canonical SMILES for 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine is C=CC(=CC)N(c1ccccc1)c1cc2c(c3ccccc13)-c1cc3c(cc1C2(C)C)-c1ccccc1C3(C)C.

What is the InChIKey of 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine?

The InChIKey is JGWRRDMHCLKBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N/c1-7-25(8-2)40(26-16-10-9-11-17-26)36-24-35-37(29-20-13-12-19-28(29)36)31-23-33-30(22-34(31)39(35,5)6)27-18-14-15-21-32(27)38(33,3)4/h7-24H,1H2,2-6H3.

What are the key properties of 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine?

12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine has a molecular weight of 517.72 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine is sourced from PubChem (CID 123491046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).