10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]

C47H41N — CID 138633412

About 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]

10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene] (PubChem CID 138633412) has the molecular formula C47H41N and a molecular weight of 619.85 g/mol. Its IUPAC name is 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene].

Molecular Properties

• Compound Name: 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]
• PubChem CID: 138633412
• Molecular Formula: C47H41N
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.32
• IUPAC Name: 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]
• SMILES: C=C/C=C\C=C(/C)c1ccc2c(c1)C1(c3ccccc3N(CC3C=CC=C3)c3ccccc31)c1cc(-c3ccccc3)ccc1C2(C)C
• InChI: InChI=1S/C47H41N/c1-5-6-8-17-33(2)36-26-28-38-42(30-36)47(43-31-37(35-20-9-7-10-21-35)27-29-39(43)46(38,3)4)40-22-13-15-24-44(40)48(32-34-18-11-12-19-34)45-25-16-14-23-41(45)47/h5-31,34H,1,32H2,2-4H3/b8-6-,33-17+
• InChIKey: UDDGNFUDANEEJP-QKINCPHUSA-N
• XLogP: 11.71
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	11.71
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 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]?

The IUPAC name of 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene] (CID 138633412) is 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene].

What is the SMILES notation for 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]?

The canonical SMILES for 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene] is C=C/C=C\C=C(/C)c1ccc2c(c1)C1(c3ccccc3N(CC3C=CC=C3)c3ccccc31)c1cc(-c3ccccc3)ccc1C2(C)C.

What is the InChIKey of 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]?

The InChIKey is UDDGNFUDANEEJP-QKINCPHUSA-N. The full InChI is InChI=1S/C47H41N/c1-5-6-8-17-33(2)36-26-28-38-42(30-36)47(43-31-37(35-20-9-7-10-21-35)27-29-39(43)46(38,3)4)40-22-13-15-24-44(40)48(32-34-18-11-12-19-34)45-25-16-14-23-41(45)47/h5-31,34H,1,32H2,2-4H3/b8-6-,33-17+.

What are the key properties of 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]?

10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene] has a molecular weight of 619.85 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene] is sourced from PubChem (CID 138633412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).