2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol

C35H27N5O — CID 168721436

About 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol

2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol (PubChem CID 168721436) has the molecular formula C35H27N5O and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol
• PubChem CID: 168721436
• Molecular Formula: C35H27N5O
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.22
• IUPAC Name: 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol
• SMILES: CC1(C)c2ccccc2[N+](c2cccc(-n3c4ccccc4c4c5ccccc5[nH]c43)n2)=[C-]N1c1ccccc1O
• InChI: InChI=1S/C35H27N5O/c1-35(2)25-14-5-8-17-28(25)38(22-39(35)29-18-9-10-19-30(29)41)31-20-11-21-32(37-31)40-27-16-7-4-13-24(27)33-23-12-3-6-15-26(23)36-34(33)40/h3-21,36,41H,1-2H3
• InChIKey: HTMKRCJFWFVDGL-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 60.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol?

The IUPAC name of 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol (CID 168721436) is 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol.

What is the SMILES notation for 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol?

The canonical SMILES for 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol is CC1(C)c2ccccc2[N+](c2cccc(-n3c4ccccc4c4c5ccccc5[nH]c43)n2)=[C-]N1c1ccccc1O.

What is the InChIKey of 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol?

The InChIKey is HTMKRCJFWFVDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O/c1-35(2)25-14-5-8-17-28(25)38(22-39(35)29-18-9-10-19-30(29)41)31-20-11-21-32(37-31)40-27-16-7-4-13-24(27)33-23-12-3-6-15-26(23)36-34(33)40/h3-21,36,41H,1-2H3.

What are the key properties of 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol?

2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol has a molecular weight of 533.64 g/mol, XLogP of 7.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(6H-indolo[2,3-b]indol-5-yl)-2-pyridinyl]-4,4-dimethyl-2H-quinazolin-1-ium-2-id-3-yl]phenol is sourced from PubChem (CID 168721436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).