[2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane

C39H36N6S — CID 167027848

About [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane

[2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane (PubChem CID 167027848) has the molecular formula C39H36N6S and a molecular weight of 620.83 g/mol. Its IUPAC name is [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane.

Molecular Properties

• Compound Name: [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane
• PubChem CID: 167027848
• Molecular Formula: C39H36N6S
• Molecular Weight: 620.83 g/mol
• Exact Mass: 620.27
• IUPAC Name: [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane
• SMILES: CC(C)(C)c1cnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncc(S(C)(C)C)cn4)ccc32)nc1
• InChI: InChI=1S/C39H36N6S/c1-39(2,3)27-21-40-37(41-22-27)44-33-13-9-7-11-29(33)31-19-25(15-17-35(31)44)26-16-18-36-32(20-26)30-12-8-10-14-34(30)45(36)38-42-23-28(24-43-38)46(4,5)6/h7-24H,1-6H3
• InChIKey: ZLNYPKSTXHHLAJ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.83
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane?

The IUPAC name of [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane (CID 167027848) is [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane.

What is the SMILES notation for [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane?

The canonical SMILES for [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane is CC(C)(C)c1cnc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ncc(S(C)(C)C)cn4)ccc32)nc1.

What is the InChIKey of [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane?

The InChIKey is ZLNYPKSTXHHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6S/c1-39(2,3)27-21-40-37(41-22-27)44-33-13-9-7-11-29(33)31-19-25(15-17-35(31)44)26-16-18-36-32(20-26)30-12-8-10-14-34(30)45(36)38-42-23-28(24-43-38)46(4,5)6/h7-24H,1-6H3.

What are the key properties of [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane?

[2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane has a molecular weight of 620.83 g/mol, XLogP of 9.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[9-(5-tert-butylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]pyrimidin-5-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 167027848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).