7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole

C47H43N3 — CID 170013593

About 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole

7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole (PubChem CID 170013593) has the molecular formula C47H43N3 and a molecular weight of 649.88 g/mol. Its IUPAC name is 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole.

Molecular Properties

• Compound Name: 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole
• PubChem CID: 170013593
• Molecular Formula: C47H43N3
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.35
• IUPAC Name: 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole
• SMILES: Cc1c(-c2ccccc2)nc(C2=CC=CC(n3c4ccccc4c4cc5c(cc43)C(C)(C)CCC5(C)C)C2)nc1-c1ccc2ccccc2c1
• InChI: InChI=1S/C47H43N3/c1-30-43(32-15-7-6-8-16-32)48-45(49-44(30)34-23-22-31-14-9-10-17-33(31)26-34)35-18-13-19-36(27-35)50-41-21-12-11-20-37(41)38-28-39-40(29-42(38)50)47(4,5)25-24-46(39,2)3/h6-23,26,28-29,36H,24-25,27H2,1-5H3
• InChIKey: DUBIFOLJLULTCD-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole?

The IUPAC name of 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole (CID 170013593) is 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole.

What is the SMILES notation for 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole?

The canonical SMILES for 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole is Cc1c(-c2ccccc2)nc(C2=CC=CC(n3c4ccccc4c4cc5c(cc43)C(C)(C)CCC5(C)C)C2)nc1-c1ccc2ccccc2c1.

What is the InChIKey of 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole?

The InChIKey is DUBIFOLJLULTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3/c1-30-43(32-15-7-6-8-16-32)48-45(49-44(30)34-23-22-31-14-9-10-17-33(31)26-34)35-18-13-19-36(27-35)50-41-21-12-11-20-37(41)38-28-39-40(29-42(38)50)47(4,5)25-24-46(39,2)3/h6-23,26,28-29,36H,24-25,27H2,1-5H3.

What are the key properties of 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole?

7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole has a molecular weight of 649.88 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10-tetramethyl-5-[5-(5-methyl-4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)cyclohexa-2,4-dien-1-yl]-8,9-dihydrobenzo[b]carbazole is sourced from PubChem (CID 170013593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).