4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline

C87H126N6 — CID 15440683

IUPAC4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc2cc3)cc1
InChIInChI=1S/C87H126N6/c1-7-13-19-25-31-37-67-91(68-38-32-26-20-14-8-2)82-61-49-76(50-62-82)85-73-43-55-80(56-44-73)89-87(78-53-65-84(66-54-78)93(71-41-35-29-23-17-11-5)72-42-36-30-24-18-12-6)75-47-59-81(60-48-75)90-86(74-45-57-79(88-85)58-46-74)77-51-63-83(64-52-77)92(69-39-33-27-21-15-9-3)70-40-34-28-22-16-10-4/h43-66H,7-42,67-72H2,1-6H3/b85-73-,86-74-,87-75-,88-79-,88-85+,89-80-,89-87+,90-81-,90-86+
InChIKeyYNLGIOWCGMAAEF-GQCJYPSTSA-N
MW1256.01 g/mol
LogP26.60
Rot. Bonds48

About 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline

4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline (PubChem CID 15440683) has the molecular formula C87H126N6 and a molecular weight of 1256.01 g/mol. Its IUPAC name is 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline.

Molecular Properties

Compound Name4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline
PubChem CID15440683
Molecular FormulaC87H126N6
Molecular Weight1256.01 g/mol
Exact Mass1255.00
IUPAC Name4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc2cc3)cc1
InChIInChI=1S/C87H126N6/c1-7-13-19-25-31-37-67-91(68-38-32-26-20-14-8-2)82-61-49-76(50-62-82)85-73-43-55-80(56-44-73)89-87(78-53-65-84(66-54-78)93(71-41-35-29-23-17-11-5)72-42-36-30-24-18-12-6)75-47-59-81(60-48-75)90-86(74-45-57-79(88-85)58-46-74)77-51-63-83(64-52-77)92(69-39-33-27-21-15-9-3)70-40-34-28-22-16-10-4/h43-66H,7-42,67-72H2,1-6H3/b85-73-,86-74-,87-75-,88-79-,88-85+,89-80-,89-87+,90-81-,90-86+
InChIKeyYNLGIOWCGMAAEF-GQCJYPSTSA-N
XLogP26.60
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001256.01
LogP ≤ 526.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-diheptyl-4-methylaniline
CID 20558578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,N-dioctyl-4-[9,15,21-tris[4-(dioctylamino)phenyl]-2,8,14,20-tetrazapentacyclo[20.2.2.24,7.210,13.216,19]dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaen-3-yl]aniline
CID 102017194
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
4-[(E)-2-[4-[(E)-2-[4,6-bis[(E)-2-[4-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]phenyl]ethenyl]-1,3,5-triazin-2-yl]ethenyl]phenyl]ethenyl]-N,N-dihexylaniline
CID 11586243
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780

Frequently Asked Questions

What is the IUPAC name of 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline?
The IUPAC name of 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline (CID 15440683) is 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline.
What is the SMILES notation for 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline?
The canonical SMILES for 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(-c2nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc(cc3)c(-c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)nc3ccc2cc3)cc1.
What is the InChIKey of 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline?
The InChIKey is YNLGIOWCGMAAEF-GQCJYPSTSA-N. The full InChI is InChI=1S/C87H126N6/c1-7-13-19-25-31-37-67-91(68-38-32-26-20-14-8-2)82-61-49-76(50-62-82)85-73-43-55-80(56-44-73)89-87(78-53-65-84(66-54-78)93(71-41-35-29-23-17-11-5)72-42-36-30-24-18-12-6)75-47-59-81(60-48-75)90-86(74-45-57-79(88-85)58-46-74)77-51-63-83(64-52-77)92(69-39-33-27-21-15-9-3)70-40-34-28-22-16-10-4/h43-66H,7-42,67-72H2,1-6H3/b85-73-,86-74-,87-75-,88-79-,88-85+,89-80-,89-87+,90-81-,90-86+.
What are the key properties of 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline?
4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline has a molecular weight of 1256.01 g/mol, XLogP of 26.60, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,15-bis[4-(dioctylamino)phenyl]-2,8,14-triazatetracyclo[14.2.2.24,7.210,13]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaen-3-yl]-N,N-dioctylaniline is sourced from PubChem (CID 15440683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).