1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine

C40H40N6O — CID 153414866

About 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine

1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine (PubChem CID 153414866) has the molecular formula C40H40N6O and a molecular weight of 620.80 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
• PubChem CID: 153414866
• Molecular Formula: C40H40N6O
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.33
• IUPAC Name: 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine
• SMILES: Cc1cc(N(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)c3)c2)c(N(C)C)c1
• InChI: InChI=1S/C40H40N6O/c1-26(2)28-17-18-41-39(21-28)46-35-14-9-8-13-33(35)34-16-15-32(23-36(34)46)47-31-12-10-11-30(22-31)45-25-29(24-42-45)40-37(43(4)5)19-27(3)20-38(40)44(6)7/h8-26H,1-7H3
• InChIKey: XCVBGNASXYTXKW-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 51.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The IUPAC name of 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine (CID 153414866) is 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine is Cc1cc(N(C)C)c(-c2cnn(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)c3)c2)c(N(C)C)c1.

What is the InChIKey of 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

The InChIKey is XCVBGNASXYTXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O/c1-26(2)28-17-18-41-39(21-28)46-35-14-9-8-13-33(35)34-16-15-32(23-36(34)46)47-31-12-10-11-30(22-31)45-25-29(24-42-45)40-37(43(4)5)19-27(3)20-38(40)44(6)7/h8-26H,1-7H3.

What are the key properties of 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine?

1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine has a molecular weight of 620.80 g/mol, XLogP of 9.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,3-N,5-pentamethyl-2-[1-[3-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]pyrazol-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 153414866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).