dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)

C91H98BrK2N9O16 — CID 161133657

About dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)

dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole) (PubChem CID 161133657) has the molecular formula C91H98BrK2N9O16 and a molecular weight of 1731.93 g/mol. Its IUPAC name is dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole).

Molecular Properties

• Compound Name: dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)
• PubChem CID: 161133657
• Molecular Formula: C91H98BrK2N9O16
• Molecular Weight: 1731.93 g/mol
• Exact Mass: 1729.56
• IUPAC Name: dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)
• SMILES: O=CO[O-].O=Cc1cccc(O)c1.O=Cc1cccc(OCCCO)c1.O=Cc1cccc(OCCCO)c1.OCCCBr.OCCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCO)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.[H-].[K+].[K+].c1c[nH]c(Cc2ccc[nH]2)c1.c1c[nH]c(Cc2ccc[nH]2)c1.c1cc[nH]c1
• InChI: InChI=1S/C38H34N4O4.2C10H12O3.2C9H10N2.C7H6O2.C4H5N.C3H7BrO.CH2O3.2K.H/c43-17-3-19-45-31-7-1-5-25(21-31)37-33-13-9-27(39-33)23-29-11-15-35(41-29)38(26-6-2-8-32(22-26)46-20-4-18-44)36-16-12-30(42-36)24-28-10-14-34(37)40-28;2*11-5-2-6-13-10-4-1-3-9(7-10)8-12;2*1-3-8(10-5-1)7-9-4-2-6-11-9;8-5-6-2-1-3-7(9)4-6;1-2-4-5-3-1;4-2-1-3-5;2-1-4-3;;;/h1-2,5-16,21-24,39,42-44H,3-4,17-20H2;2*1,3-4,7-8,11H,2,5-6H2;2*1-6,10-11H,7H2;1-5,9H;1-5H;5H,1-3H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1/b27-23-,28-24-,29-23-,30-24-,37-33-,37-34-,38-35-,38-36-
• InChIKey: NKNNYDZNAXKIRQ-JFRNNTBLSA-M
• XLogP: 9.44
• TPSA: 395.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.93
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)?

The IUPAC name of dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole) (CID 161133657) is dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole).

What is the SMILES notation for dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)?

The canonical SMILES for dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole) is O=CO[O-].O=Cc1cccc(O)c1.O=Cc1cccc(OCCCO)c1.O=Cc1cccc(OCCCO)c1.OCCCBr.OCCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCO)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.[H-].[K+].[K+].c1c[nH]c(Cc2ccc[nH]2)c1.c1c[nH]c(Cc2ccc[nH]2)c1.c1cc[nH]c1.

What is the InChIKey of dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)?

The InChIKey is NKNNYDZNAXKIRQ-JFRNNTBLSA-M. The full InChI is InChI=1S/C38H34N4O4.2C10H12O3.2C9H10N2.C7H6O2.C4H5N.C3H7BrO.CH2O3.2K.H/c43-17-3-19-45-31-7-1-5-25(21-31)37-33-13-9-27(39-33)23-29-11-15-35(41-29)38(26-6-2-8-32(22-26)46-20-4-18-44)36-16-12-30(42-36)24-28-10-14-34(37)40-28;2*11-5-2-6-13-10-4-1-3-9(7-10)8-12;2*1-3-8(10-5-1)7-9-4-2-6-11-9;8-5-6-2-1-3-7(9)4-6;1-2-4-5-3-1;4-2-1-3-5;2-1-4-3;;;/h1-2,5-16,21-24,39,42-44H,3-4,17-20H2;2*1,3-4,7-8,11H,2,5-6H2;2*1-6,10-11H,7H2;1-5,9H;1-5H;5H,1-3H2;1,3H;;;/q;;;;;;;;;2*+1;-1/p-1/b27-23-,28-24-,29-23-,30-24-,37-33-,37-34-,38-35-,38-36-;;;;;;;;;;;.

What are the key properties of dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole)?

dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole) has a molecular weight of 1731.93 g/mol, XLogP of 9.44, 28 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;3-bromopropan-1-ol;hydride;3-hydroxybenzaldehyde;bis(3-(3-hydroxypropoxy)benzaldehyde);3-[3-[15-[3-(3-hydroxypropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-ol;oxido formate;1H-pyrrole;bis(2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole) is sourced from PubChem (CID 161133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).