2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

C71H49N5O — CID 154613803

About 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 154613803) has the molecular formula C71H49N5O and a molecular weight of 988.21 g/mol. Its IUPAC name is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 154613803
• Molecular Formula: C71H49N5O
• Molecular Weight: 988.21 g/mol
• Exact Mass: 987.39
• IUPAC Name: 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cc(-c7ccc8oc9ccc%10ccccc%10c9c8c7)nc(-c7ccccc7)n6)c5)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21
• InChI: InChI=1S/C71H49N5O/c1-70(2)57-26-12-10-24-52(57)54-32-28-49(39-59(54)70)68-74-67(75-69(76-68)50-29-33-55-53-25-11-13-27-58(53)71(3,4)60(55)40-50)48-22-15-20-45(37-48)44-19-14-21-46(36-44)61-41-62(73-66(72-61)43-17-6-5-7-18-43)47-31-34-63-56(38-47)65-51-23-9-8-16-42(51)30-35-64(65)77-63/h5-41H,1-4H3
• InChIKey: KLDLQCRSDUPDLB-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.21
LogP ≤ 5	18.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (CID 154613803) is 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cc(-c7ccc8oc9ccc%10ccccc%10c9c8c7)nc(-c7ccccc7)n6)c5)c4)nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)n3)cc21.

What is the InChIKey of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is KLDLQCRSDUPDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49N5O/c1-70(2)57-26-12-10-24-52(57)54-32-28-49(39-59(54)70)68-74-67(75-69(76-68)50-29-33-55-53-25-11-13-27-58(53)71(3,4)60(55)40-50)48-22-15-20-45(37-48)44-19-14-21-46(36-44)61-41-62(73-66(72-61)43-17-6-5-7-18-43)47-31-34-63-56(38-47)65-51-23-9-8-16-42(51)30-35-64(65)77-63/h5-41H,1-4H3.

What are the key properties of 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?

2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 988.21 g/mol, XLogP of 18.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(9,9-dimethylfluoren-2-yl)-6-[3-[3-(6-naphtho[2,1-b][1]benzofuran-10-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 154613803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).