5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline

C50H43N5O — CID 162771930

About 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline

5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline (PubChem CID 162771930) has the molecular formula C50H43N5O and a molecular weight of 729.93 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline
• PubChem CID: 162771930
• Molecular Formula: C50H43N5O
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.35
• IUPAC Name: 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline
• SMILES: CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)cc(N2Cn3c(nc4ccccc43)-c3ccccc32)c1
• InChI: InChI=1S/C50H43N5O/c1-49(2,3)35-27-36(53-32-54-45-22-14-11-19-42(45)52-48(54)41-18-10-12-20-43(41)53)30-38(28-35)56-37-23-24-40-39-17-9-13-21-44(39)55(46(40)31-37)47-29-34(25-26-51-47)50(4,5)33-15-7-6-8-16-33/h6-31H,32H2,1-5H3
• InChIKey: POYHCRXCJUIYQN-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline?

The IUPAC name of 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline (CID 162771930) is 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline is CC(C)(C)c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)c5ccccc5)ccn4)c3c2)cc(N2Cn3c(nc4ccccc43)-c3ccccc32)c1.

What is the InChIKey of 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline?

The InChIKey is POYHCRXCJUIYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N5O/c1-49(2,3)35-27-36(53-32-54-45-22-14-11-19-42(45)52-48(54)41-18-10-12-20-43(41)53)30-38(28-35)56-37-23-24-40-39-17-9-13-21-44(39)55(46(40)31-37)47-29-34(25-26-51-47)50(4,5)33-15-7-6-8-16-33/h6-31H,32H2,1-5H3.

What are the key properties of 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline?

5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline has a molecular weight of 729.93 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-5-[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazol-2-yl]oxyphenyl]-6H-benzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 162771930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).