6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine

C38H28F2N2 — CID 135247065

About 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine

6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine (PubChem CID 135247065) has the molecular formula C38H28F2N2 and a molecular weight of 550.65 g/mol. Its IUPAC name is 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine.

Molecular Properties

• Compound Name: 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine
• PubChem CID: 135247065
• Molecular Formula: C38H28F2N2
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.22
• IUPAC Name: 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine
• SMILES: C=c1cccc/c1=C/C=C(\C)C1=NC(c2ccc3ccccc3c2)C=C(c2ccc3c(c2)C(F)(F)c2ccccc2-3)N1
• InChI: InChI=1S/C38H28F2N2/c1-24-9-3-4-10-26(24)16-15-25(2)37-41-35(29-18-17-27-11-5-6-12-28(27)21-29)23-36(42-37)30-19-20-32-31-13-7-8-14-33(31)38(39,40)34(32)22-30/h3-23,35H,1H2,2H3,(H,41,42)/b25-15+,26-16-
• InChIKey: ORTNLRNZMLCDTB-NCSHVNCESA-N
• XLogP: 7.88
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine?

The IUPAC name of 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine (CID 135247065) is 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine.

What is the SMILES notation for 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine?

The canonical SMILES for 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine is C=c1cccc/c1=C/C=C(\C)C1=NC(c2ccc3ccccc3c2)C=C(c2ccc3c(c2)C(F)(F)c2ccccc2-3)N1.

What is the InChIKey of 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine?

The InChIKey is ORTNLRNZMLCDTB-NCSHVNCESA-N. The full InChI is InChI=1S/C38H28F2N2/c1-24-9-3-4-10-26(24)16-15-25(2)37-41-35(29-18-17-27-11-5-6-12-28(27)21-29)23-36(42-37)30-19-20-32-31-13-7-8-14-33(31)38(39,40)34(32)22-30/h3-23,35H,1H2,2H3,(H,41,42)/b25-15+,26-16-.

What are the key properties of 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine?

6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine has a molecular weight of 550.65 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-difluorofluoren-2-yl)-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-4-naphthalen-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 135247065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).