2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine

C110H98N14O14 — CID 161238438

IUPAC2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccc(-c2ccc(N)c(O)c2)cc1O.Nc1ccc(-c2ccc(NC(=O)c3ccc(C45CC6(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)CC(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)(C4)CC(c4ccc(C(=O)Nc7ccc(-c8ccc(N)c(O)c8)cc7O)cc4)(C5)C6)cc3)c(O)c2)cc1O
InChIInChI=1S/C86H72N8O12.C12H14N4.C12H12N2O2/c87-63-25-9-51(33-71(63)95)55-13-29-67(75(99)37-55)91-79(103)47-1-17-59(18-2-47)83-41-84(60-19-3-48(4-20-60)80(104)92-68-30-14-56(38-76(68)100)52-10-26-64(88)72(96)34-52)44-85(42-83,61-21-5-49(6-22-61)81(105)93-69-31-15-57(39-77(69)101)53-11-27-65(89)73(97)35-53)46-86(43-83,45-84)62-23-7-50(8-24-62)82(106)94-70-32-16-58(40-78(70)102)54-12-28-66(90)74(98)36-54;2*13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-40,95-102H,41-46,87-90H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106);1-6H,13-16H2;1-6,15-16H,13-14H2
InChIKeyUZRHWEAMTSDYDX-UHFFFAOYSA-N
MW1840.08 g/mol
LogP19.38
Rot. Bonds18

About 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine

2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine (PubChem CID 161238438) has the molecular formula C110H98N14O14 and a molecular weight of 1840.08 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine
PubChem CID161238438
Molecular FormulaC110H98N14O14
Molecular Weight1840.08 g/mol
Exact Mass1838.74
IUPAC Name2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccc(-c2ccc(N)c(O)c2)cc1O.Nc1ccc(-c2ccc(NC(=O)c3ccc(C45CC6(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)CC(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)(C4)CC(c4ccc(C(=O)Nc7ccc(-c8ccc(N)c(O)c8)cc7O)cc4)(C5)C6)cc3)c(O)c2)cc1O
InChIInChI=1S/C86H72N8O12.C12H14N4.C12H12N2O2/c87-63-25-9-51(33-71(63)95)55-13-29-67(75(99)37-55)91-79(103)47-1-17-59(18-2-47)83-41-84(60-19-3-48(4-20-60)80(104)92-68-30-14-56(38-76(68)100)52-10-26-64(88)72(96)34-52)44-85(42-83,61-21-5-49(6-22-61)81(105)93-69-31-15-57(39-77(69)101)53-11-27-65(89)73(97)35-53)46-86(43-83,45-84)62-23-7-50(8-24-62)82(106)94-70-32-16-58(40-78(70)102)54-12-28-66(90)74(98)36-54;2*13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-40,95-102H,41-46,87-90H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106);1-6H,13-16H2;1-6,15-16H,13-14H2
InChIKeyUZRHWEAMTSDYDX-UHFFFAOYSA-N
XLogP19.38
TPSA578.90 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001840.08
LogP ≤ 519.38
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine with MolForge

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Related Compounds

4-amino-N-[4-[4-[(4-aminobenzoyl)amino]-3-hydroxyphenyl]-2-hydroxyphenyl]benzamide
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CID 134359397
N-(4-amino-2-hydroxyphenyl)-4-chlorobenzamide
CID 3264738
N-(2,4-dihydroxyphenyl)-4-hydroxybenzamide
CID 171363826
N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide
CID 70520996
[4-[(2-amino-5-phenylphenyl)carbamoyl]phenyl]phosphonic acid
CID 69002653
N-(4-amino-2,5-dihydroxyphenyl)benzamide
CID 21114775
N-[2-amino-5-(4-hydroxyphenyl)phenyl]-4-methoxybenzamide
CID 59736664
N-[2-hydroxy-4-(6-hydroxynaphthalen-2-yl)phenyl]benzamide
CID 24949874
N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
4-amino-3-fluoro-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107744277
N-[2-amino-5-(4-ethenylphenyl)phenyl]benzamide
CID 46887334

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The IUPAC name of 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine (CID 161238438) is 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine.
What is the SMILES notation for 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The canonical SMILES for 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine is Nc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccc(-c2ccc(N)c(O)c2)cc1O.Nc1ccc(-c2ccc(NC(=O)c3ccc(C45CC6(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)CC(c7ccc(C(=O)Nc8ccc(-c9ccc(N)c(O)c9)cc8O)cc7)(C4)CC(c4ccc(C(=O)Nc7ccc(-c8ccc(N)c(O)c8)cc7O)cc4)(C5)C6)cc3)c(O)c2)cc1O.
What is the InChIKey of 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The InChIKey is UZRHWEAMTSDYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N8O12.C12H14N4.C12H12N2O2/c87-63-25-9-51(33-71(63)95)55-13-29-67(75(99)37-55)91-79(103)47-1-17-59(18-2-47)83-41-84(60-19-3-48(4-20-60)80(104)92-68-30-14-56(38-76(68)100)52-10-26-64(88)72(96)34-52)44-85(42-83,61-21-5-49(6-22-61)81(105)93-69-31-15-57(39-77(69)101)53-11-27-65(89)73(97)35-53)46-86(43-83,45-84)62-23-7-50(8-24-62)82(106)94-70-32-16-58(40-78(70)102)54-12-28-66(90)74(98)36-54;2*13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-40,95-102H,41-46,87-90H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106);1-6H,13-16H2;1-6,15-16H,13-14H2.
What are the key properties of 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine?
2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine has a molecular weight of 1840.08 g/mol, XLogP of 19.38, 18 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3-hydroxyphenyl)phenol;N-[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]-4-[3,5,7-tris[4-[[4-(4-amino-3-hydroxyphenyl)-2-hydroxyphenyl]carbamoyl]phenyl]-1-adamantyl]benzamide;4-(3,4-diaminophenyl)benzene-1,2-diamine is sourced from PubChem (CID 161238438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).