methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate

C94H124N12O10 — CID 139168786

IUPACmethanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate
SMILESCCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C32H46N6.4C7H6O2.2CH4O/c2*1-7-31(8-2)27-15-11-23(33-27)19-37(5)21-25-13-17-29(35-25)32(9-3,10-4)30-18-14-26(36-30)22-38(6)20-24-12-16-28(31)34-24;4*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*11-18,33-36H,7-10,19-22H2,1-6H3;4*1-5H,(H,8,9);2*2H,1H3
InChIKeyRLWSFQDYANNSTC-UHFFFAOYSA-N
MW1582.10 g/mol
LogP7.33
Rot. Bonds12

About methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate

methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate (PubChem CID 139168786) has the molecular formula C94H124N12O10 and a molecular weight of 1582.10 g/mol. Its IUPAC name is methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate.

Molecular Properties

Compound Namemethanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate
PubChem CID139168786
Molecular FormulaC94H124N12O10
Molecular Weight1582.10 g/mol
Exact Mass1580.96
IUPAC Namemethanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate
SMILESCCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/2C32H46N6.4C7H6O2.2CH4O/c2*1-7-31(8-2)27-15-11-23(33-27)19-37(5)21-25-13-17-29(35-25)32(9-3,10-4)30-18-14-26(36-30)22-38(6)20-24-12-16-28(31)34-24;4*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*11-18,33-36H,7-10,19-22H2,1-6H3;4*1-5H,(H,8,9);2*2H,1H3
InChIKeyRLWSFQDYANNSTC-UHFFFAOYSA-N
XLogP7.33
TPSA345.06 Ų
H-Bond Donors14
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.10
LogP ≤ 57.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1010

Analyze methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
23-Methyl-5,10,15,20-tetrakis(4-carboxyphenyl)-21H,23H-porphine
CID 5479496
5-Phenyl-10,15,20-tri(4-carboxyphenyl)porphine
CID 135483732
5-(4-Carboxyphenyl)-10,15,20-tris(4-methylphenyl)-21H,23H-porphine
CID 135483734
N-Benzyl-5,10,15,20-tetrakis(4-carboxyphenyl)porphine
CID 16131312
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044

Frequently Asked Questions

What is the IUPAC name of methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate?
The IUPAC name of methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate (CID 139168786) is methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate.
What is the SMILES notation for methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate?
The canonical SMILES for methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate is CCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CCC1(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc([nH]2)C(CC)(CC)c2ccc([nH]2)C[NH+](C)Cc2ccc1[nH]2.CO.CO.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate?
The InChIKey is RLWSFQDYANNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H46N6.4C7H6O2.2CH4O/c2*1-7-31(8-2)27-15-11-23(33-27)19-37(5)21-25-13-17-29(35-25)32(9-3,10-4)30-18-14-26(36-30)22-38(6)20-24-12-16-28(31)34-24;4*8-7(9)6-4-2-1-3-5-6;2*1-2/h2*11-18,33-36H,7-10,19-22H2,1-6H3;4*1-5H,(H,8,9);2*2H,1H3.
What are the key properties of methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate?
methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate has a molecular weight of 1582.10 g/mol, XLogP of 7.33, 12 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(2,2,14,14-tetraethyl-8,20-dimethyl-25,26,27,28-tetraza-8,20-diazoniapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(24),3,5,10,12,15,17,22-octaene);tetrabenzoate is sourced from PubChem (CID 139168786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).