9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole

C45H42N6 — CID 177133093

About 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole

9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole (PubChem CID 177133093) has the molecular formula C45H42N6 and a molecular weight of 666.87 g/mol. Its IUPAC name is 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 177133093
• Molecular Formula: C45H42N6
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.35
• IUPAC Name: 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1
• InChI: InChI=1S/C45H42N6/c1-43(2,3)29-24-25-39-34(28-29)44(4)26-14-15-27-45(44,5)51(39)42-47-40(49-35-20-10-6-16-30(35)31-17-7-11-21-36(31)49)46-41(48-42)50-37-22-12-8-18-32(37)33-19-9-13-23-38(33)50/h6-13,16-25,28H,14-15,26-27H2,1-5H3
• InChIKey: SFPWSRUXKATOFN-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 51.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole?

The IUPAC name of 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole (CID 177133093) is 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole.

What is the SMILES notation for 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole?

The canonical SMILES for 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1nc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)n1.

What is the InChIKey of 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole?

The InChIKey is SFPWSRUXKATOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N6/c1-43(2,3)29-24-25-39-34(28-29)44(4)26-14-15-27-45(44,5)51(39)42-47-40(49-35-20-10-6-16-30(35)31-17-7-11-21-36(31)49)46-41(48-42)50-37-22-12-8-18-32(37)33-19-9-13-23-38(33)50/h6-13,16-25,28H,14-15,26-27H2,1-5H3.

What are the key properties of 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole?

9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole has a molecular weight of 666.87 g/mol, XLogP of 11.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-6-carbazol-9-yl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 177133093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).