4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline

C58H56N4 — CID 150389764

IUPAC4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline
SMILESCCCCCc1ccc(CC2CCC(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)CC2)cc1
InChIInChI=1S/C58H56N4/c1-2-3-4-9-39-14-16-40(17-15-39)38-41-34-36-58(37-35-41,46-26-18-44(19-27-46)56-54(42-22-30-48(59)31-23-42)50-10-5-7-12-52(50)61-56)47-28-20-45(21-29-47)57-55(43-24-32-49(60)33-25-43)51-11-6-8-13-53(51)62-57/h5-8,10-33,41,61-62H,2-4,9,34-38,59-60H2,1H3
InChIKeyHBLMTWCDAHQKCS-UHFFFAOYSA-N
MW809.11 g/mol
LogP14.93
Rot. Bonds12

About 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline

4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline (PubChem CID 150389764) has the molecular formula C58H56N4 and a molecular weight of 809.11 g/mol. Its IUPAC name is 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline.

Molecular Properties

Compound Name4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline
PubChem CID150389764
Molecular FormulaC58H56N4
Molecular Weight809.11 g/mol
Exact Mass808.45
IUPAC Name4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline
SMILESCCCCCc1ccc(CC2CCC(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)CC2)cc1
InChIInChI=1S/C58H56N4/c1-2-3-4-9-39-14-16-40(17-15-39)38-41-34-36-58(37-35-41,46-26-18-44(19-27-46)56-54(42-22-30-48(59)31-23-42)50-10-5-7-12-52(50)61-56)47-28-20-45(21-29-47)57-55(43-24-32-49(60)33-25-43)51-11-6-8-13-53(51)62-57/h5-8,10-33,41,61-62H,2-4,9,34-38,59-60H2,1H3
InChIKeyHBLMTWCDAHQKCS-UHFFFAOYSA-N
XLogP14.93
TPSA83.62 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.11
LogP ≤ 514.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-[(4-hexylphenyl)methyl]cyclohexyl]phenyl]ethyl]aniline
CID 159333075
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]-4-ethylcyclohexyl]phenyl]ethyl]aniline
CID 159293850
4-[4-[(4-heptylphenyl)methyl]cyclohexyl]aniline
CID 70181436
4-[4-[(4-hexylphenyl)methyl]cyclohexyl]aniline
CID 70180529
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316145
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-[2-(4-octylcyclohexyl)ethyl]cyclohexyl]phenyl]methyl]aniline
CID 22316086
4-[[4-[1-[4-[(4-aminophenyl)methyl]phenyl]-4-butylcyclohexyl]phenyl]methyl]aniline
CID 22316038
4-[1-(4-aminophenyl)-4-[(4-hexylcyclohexyl)methyl]cyclohexyl]aniline
CID 22316010
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
4-[1-(4-hydroxyphenyl)-4-(4-octylphenyl)cyclohexyl]phenol
CID 19429970

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline?
The IUPAC name of 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline (CID 150389764) is 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline.
What is the SMILES notation for 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline?
The canonical SMILES for 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline is CCCCCc1ccc(CC2CCC(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)(c3ccc(-c4[nH]c5ccccc5c4-c4ccc(N)cc4)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline?
The InChIKey is HBLMTWCDAHQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N4/c1-2-3-4-9-39-14-16-40(17-15-39)38-41-34-36-58(37-35-41,46-26-18-44(19-27-46)56-54(42-22-30-48(59)31-23-42)50-10-5-7-12-52(50)61-56)47-28-20-45(21-29-47)57-55(43-24-32-49(60)33-25-43)51-11-6-8-13-53(51)62-57/h5-8,10-33,41,61-62H,2-4,9,34-38,59-60H2,1H3.
What are the key properties of 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline?
4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline has a molecular weight of 809.11 g/mol, XLogP of 14.93, 12 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[1-[4-[3-(4-aminophenyl)-1H-indol-2-yl]phenyl]-4-[(4-pentylphenyl)methyl]cyclohexyl]phenyl]-1H-indol-3-yl]aniline is sourced from PubChem (CID 150389764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).