2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine

C40H37N3 — CID 144730573

IUPAC2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
SMILESCC1C2=C(C=CC1c1nc(-c3ccccc3)nc(-c3ccccc3)n1)C1=CC3=C(CC1C2(C)C)c1ccccc1C3(C)C
InChIInChI=1S/C40H37N3/c1-24-27(38-42-36(25-14-8-6-9-15-25)41-37(43-38)26-16-10-7-11-17-26)20-21-29-31-23-33-30(22-34(31)40(4,5)35(24)29)28-18-12-13-19-32(28)39(33,2)3/h6-21,23-24,27,34H,22H2,1-5H3
InChIKeyRFUQRINFKDLUPQ-UHFFFAOYSA-N
MW559.76 g/mol
LogP9.52
Rot. Bonds3

About 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine

2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 144730573) has the molecular formula C40H37N3 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID144730573
Molecular FormulaC40H37N3
Molecular Weight559.76 g/mol
Exact Mass559.30
IUPAC Name2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine
SMILESCC1C2=C(C=CC1c1nc(-c3ccccc3)nc(-c3ccccc3)n1)C1=CC3=C(CC1C2(C)C)c1ccccc1C3(C)C
InChIInChI=1S/C40H37N3/c1-24-27(38-42-36(25-14-8-6-9-15-25)41-37(43-38)26-16-10-7-11-17-26)20-21-29-31-23-33-30(22-34(31)40(4,5)35(24)29)28-18-12-13-19-32(28)39(33,2)3/h6-21,23-24,27,34H,22H2,1-5H3
InChIKeyRFUQRINFKDLUPQ-UHFFFAOYSA-N
XLogP9.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine (CID 144730573) is 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine is CC1C2=C(C=CC1c1nc(-c3ccccc3)nc(-c3ccccc3)n1)C1=CC3=C(CC1C2(C)C)c1ccccc1C3(C)C.
What is the InChIKey of 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is RFUQRINFKDLUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3/c1-24-27(38-42-36(25-14-8-6-9-15-25)41-37(43-38)26-16-10-7-11-17-26)20-21-29-31-23-33-30(22-34(31)40(4,5)35(24)29)28-18-12-13-19-32(28)39(33,2)3/h6-21,23-24,27,34H,22H2,1-5H3.
What are the key properties of 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine?
2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 559.76 g/mol, XLogP of 9.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6,6,12,12-pentamethyl-1,2,11,11a-tetrahydroindeno[1,2-b]fluoren-2-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 144730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).