2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole

C50H56N4O — CID 177128634

About 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole

2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole (PubChem CID 177128634) has the molecular formula C50H56N4O and a molecular weight of 729.03 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole
• PubChem CID: 177128634
• Molecular Formula: C50H56N4O
• Molecular Weight: 729.03 g/mol
• Exact Mass: 728.45
• IUPAC Name: 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole
• SMILES: CCCc1ccc2c(c1CCC)c1ccc(Oc3cccc(N4CN(c5cccc(C(C)(C)C)c5)C5=C4C=CCC5)c3)cc1n2-c1cc(C(C)(C)C)ccn1
• InChI: InChI=1S/C50H56N4O/c1-9-15-34-23-26-45-48(41(34)16-10-2)42-25-24-40(32-46(42)54(45)47-30-36(27-28-51-47)50(6,7)8)55-39-20-14-19-38(31-39)53-33-52(43-21-11-12-22-44(43)53)37-18-13-17-35(29-37)49(3,4)5/h12-14,17-20,22-32H,9-11,15-16,21,33H2,1-8H3
• InChIKey: PLVOODOESORTAB-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole?

The IUPAC name of 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole (CID 177128634) is 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole.

What is the SMILES notation for 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole?

The canonical SMILES for 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole is CCCc1ccc2c(c1CCC)c1ccc(Oc3cccc(N4CN(c5cccc(C(C)(C)C)c5)C5=C4C=CCC5)c3)cc1n2-c1cc(C(C)(C)C)ccn1.

What is the InChIKey of 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole?

The InChIKey is PLVOODOESORTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O/c1-9-15-34-23-26-45-48(41(34)16-10-2)42-25-24-40(32-46(42)54(45)47-30-36(27-28-51-47)50(6,7)8)55-39-20-14-19-38(31-39)53-33-52(43-21-11-12-22-44(43)53)37-18-13-17-35(29-37)49(3,4)5/h12-14,17-20,22-32H,9-11,15-16,21,33H2,1-8H3.

What are the key properties of 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole?

2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole has a molecular weight of 729.03 g/mol, XLogP of 13.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butylphenyl)-4,5-dihydro-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-5,6-dipropylcarbazole is sourced from PubChem (CID 177128634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).