4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine

C41H29N5 — CID 118243382

IUPAC4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3Cc3ccccc3-4)cc21
InChIInChI=1S/C41H29N5/c1-41(2)34-22-28(36-33-21-27-15-9-10-16-30(27)37(33)43-24-42-36)17-19-31(34)32-20-18-29(23-35(32)41)40-45-38(25-11-5-3-6-12-25)44-39(46-40)26-13-7-4-8-14-26/h3-20,22-24H,21H2,1-2H3
InChIKeyKUBAHUWUDVZUNU-UHFFFAOYSA-N
MW591.72 g/mol
LogP9.21
Rot. Bonds4

About 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine

4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine (PubChem CID 118243382) has the molecular formula C41H29N5 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine.

Molecular Properties

Compound Name4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine
PubChem CID118243382
Molecular FormulaC41H29N5
Molecular Weight591.72 g/mol
Exact Mass591.24
IUPAC Name4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine
SMILESCC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3Cc3ccccc3-4)cc21
InChIInChI=1S/C41H29N5/c1-41(2)34-22-28(36-33-21-27-15-9-10-16-30(27)37(33)43-24-42-36)17-19-31(34)32-20-18-29(23-35(32)41)40-45-38(25-11-5-3-6-12-25)44-39(46-40)26-13-7-4-8-14-26/h3-20,22-24H,21H2,1-2H3
InChIKeyKUBAHUWUDVZUNU-UHFFFAOYSA-N
XLogP9.21
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine?
The IUPAC name of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine (CID 118243382) is 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine.
What is the SMILES notation for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine?
The canonical SMILES for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine is CC1(C)c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-c2ccc(-c3ncnc4c3Cc3ccccc3-4)cc21.
What is the InChIKey of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine?
The InChIKey is KUBAHUWUDVZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5/c1-41(2)34-22-28(36-33-21-27-15-9-10-16-30(27)37(33)43-24-42-36)17-19-31(34)32-20-18-29(23-35(32)41)40-45-38(25-11-5-3-6-12-25)44-39(46-40)26-13-7-4-8-14-26/h3-20,22-24H,21H2,1-2H3.
What are the key properties of 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine?
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine has a molecular weight of 591.72 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-5H-indeno[1,2-d]pyrimidine is sourced from PubChem (CID 118243382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).