3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole

C50H56N4O2S — CID 153353478

About 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole

3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole (PubChem CID 153353478) has the molecular formula C50H56N4O2S and a molecular weight of 777.09 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole
• PubChem CID: 153353478
• Molecular Formula: C50H56N4O2S
• Molecular Weight: 777.09 g/mol
• Exact Mass: 776.41
• IUPAC Name: 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1c(n2-c2ccc(S(=O)(=O)c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)nc3)cn2)C=CC(C(C)(C)C)C1
• InChI: InChI=1S/C50H56N4O2S/c1-47(2,3)31-13-19-41-37(25-31)38-26-32(48(4,5)6)14-20-42(38)53(41)45-23-17-35(29-51-45)57(55,56)36-18-24-46(52-30-36)54-43-21-15-33(49(7,8)9)27-39(43)40-28-34(50(10,11)12)16-22-44(40)54/h13-27,29-30,34H,28H2,1-12H3
• InChIKey: RHMXQDHYDYVQHK-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 69.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.09
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole (CID 153353478) is 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole is CC(C)(C)c1ccc2c(c1)c1c(n2-c2ccc(S(=O)(=O)c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)nc3)cn2)C=CC(C(C)(C)C)C1.

What is the InChIKey of 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole?

The InChIKey is RHMXQDHYDYVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O2S/c1-47(2,3)31-13-19-41-37(25-31)38-26-32(48(4,5)6)14-20-42(38)53(41)45-23-17-35(29-51-45)57(55,56)36-18-24-46(52-30-36)54-43-21-15-33(49(7,8)9)27-39(43)40-28-34(50(10,11)12)16-22-44(40)54/h13-27,29-30,34H,28H2,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole?

3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole has a molecular weight of 777.09 g/mol, XLogP of 12.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole is sourced from PubChem (CID 153353478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).