4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

C55H42N2O — CID 130379868

About 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine

4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (PubChem CID 130379868) has the molecular formula C55H42N2O and a molecular weight of 746.95 g/mol. Its IUPAC name is 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
• PubChem CID: 130379868
• Molecular Formula: C55H42N2O
• Molecular Weight: 746.95 g/mol
• Exact Mass: 746.33
• IUPAC Name: 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
• SMILES: C[C@@H]1C=C(c2ccccc2)C=CC1c1cc(C2=CC=CC[C@@H]2C)nc(-c2ccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)cc2)n1
• InChI: InChI=1S/C55H42N2O/c1-35-14-6-7-17-42(35)50-34-51(43-30-28-40(32-36(43)2)37-15-4-3-5-16-37)57-54(56-50)39-26-24-38(25-27-39)41-29-31-49-53(33-41)58-52-23-13-12-22-48(52)55(49)46-20-10-8-18-44(46)45-19-9-11-21-47(45)55/h3-13,15-36,43H,14H2,1-2H3/t35-,36+,43?/m0/s1
• InChIKey: SSKMVPPOQHXGLG-SCVWKGMASA-N
• XLogP: 13.63
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.95
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The IUPAC name of 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine (CID 130379868) is 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The canonical SMILES for 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is C[C@@H]1C=C(c2ccccc2)C=CC1c1cc(C2=CC=CC[C@@H]2C)nc(-c2ccc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)cc2)n1.

What is the InChIKey of 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

The InChIKey is SSKMVPPOQHXGLG-SCVWKGMASA-N. The full InChI is InChI=1S/C55H42N2O/c1-35-14-6-7-17-42(35)50-34-51(43-30-28-40(32-36(43)2)37-15-4-3-5-16-37)57-54(56-50)39-26-24-38(25-27-39)41-29-31-49-53(33-41)58-52-23-13-12-22-48(52)55(49)46-20-10-8-18-44(46)45-19-9-11-21-47(45)55/h3-13,15-36,43H,14H2,1-2H3/t35-,36+,43?/m0/s1.

What are the key properties of 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine?

4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine has a molecular weight of 746.95 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-methylcyclohexa-1,3-dien-1-yl]-6-[(6R)-6-methyl-4-phenylcyclohexa-2,4-dien-1-yl]-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine is sourced from PubChem (CID 130379868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).