1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]

C54H48 — CID 178165704

About 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]

1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene] (PubChem CID 178165704) has the molecular formula C54H48 and a molecular weight of 696.98 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene].

Molecular Properties

• Compound Name: 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]
• PubChem CID: 178165704
• Molecular Formula: C54H48
• Molecular Weight: 696.98 g/mol
• Exact Mass: 696.38
• IUPAC Name: 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]
• SMILES: C1=CC(c2ccc(CCc3ccc(-c4ccccc4)cc3)cc2)=CCC1.CC(C)c1cccc2c1C1(C3=CCCC=C3c3ccccc31)c1ccccc1-2
• InChI: InChI=1S/C28H24.C26H24/c1-18(2)19-13-9-14-23-22-12-5-8-17-26(22)28(27(19)23)24-15-6-3-10-20(24)21-11-4-7-16-25(21)28;1-3-7-23(8-4-1)25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)24-9-5-2-6-10-24/h3,5-6,8-18H,4,7H2,1-2H3;1,3-5,7-10,13-20H,2,6,11-12H2
• InChIKey: DCLPDZYWTFUHMU-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.98
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]?

The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene] (CID 178165704) is 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene].

What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]?

The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene] is C1=CC(c2ccc(CCc3ccc(-c4ccccc4)cc3)cc2)=CCC1.CC(C)c1cccc2c1C1(C3=CCCC=C3c3ccccc31)c1ccccc1-2.

What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]?

The InChIKey is DCLPDZYWTFUHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24.C26H24/c1-18(2)19-13-9-14-23-22-12-5-8-17-26(22)28(27(19)23)24-15-6-3-10-20(24)21-11-4-7-16-25(21)28;1-3-7-23(8-4-1)25-17-13-21(14-18-25)11-12-22-15-19-26(20-16-22)24-9-5-2-6-10-24/h3,5-6,8-18H,4,7H2,1-2H3;1,3-5,7-10,13-20H,2,6,11-12H2.

What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene]?

1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene] has a molecular weight of 696.98 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexa-1,5-dien-1-yl-4-[2-(4-phenylphenyl)ethyl]benzene;1'-propan-2-ylspiro[2,3-dihydrofluorene-9,9'-fluorene] is sourced from PubChem (CID 178165704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).