3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole

C42H47N3 — CID 164731273

About 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole

3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole (PubChem CID 164731273) has the molecular formula C42H47N3 and a molecular weight of 593.86 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
• PubChem CID: 164731273
• Molecular Formula: C42H47N3
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.38
• IUPAC Name: 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole
• SMILES: CC(C)c1cnc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3c(-c5ccccn5)cc(C(C)(C)C)cc34)c2)c(C(C)C)c1
• InChI: InChI=1S/C42H47N3/c1-25(2)29-19-32(26(3)4)38(44-24-29)28-15-13-14-27(18-28)33-20-30(41(5,6)7)21-34-35-22-31(42(8,9)10)23-36(40(35)45-39(33)34)37-16-11-12-17-43-37/h11-26,45H,1-10H3
• InChIKey: MSMQIOSKPWCQEL-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The IUPAC name of 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole (CID 164731273) is 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole.

What is the SMILES notation for 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The canonical SMILES for 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole is CC(C)c1cnc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3c(-c5ccccn5)cc(C(C)(C)C)cc34)c2)c(C(C)C)c1.

What is the InChIKey of 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

The InChIKey is MSMQIOSKPWCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N3/c1-25(2)29-19-32(26(3)4)38(44-24-29)28-15-13-14-27(18-28)33-20-30(41(5,6)7)21-34-35-22-31(42(8,9)10)23-36(40(35)45-39(33)34)37-16-11-12-17-43-37/h11-26,45H,1-10H3.

What are the key properties of 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole?

3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole has a molecular weight of 593.86 g/mol, XLogP of 11.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1-[3-[3,5-di(propan-2-yl)-2-pyridinyl]phenyl]-8-pyridin-2-yl-9H-carbazole is sourced from PubChem (CID 164731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).