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

C116H168N8 — CID 102017194

IUPACN,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
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C2=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=N2)cc1
InChIInChI=1S/C116H168N8/c1-9-17-25-33-41-49-89-121(90-50-42-34-26-18-10-2)109-81-65-101(66-82-109)113-97-57-73-106(74-58-97)118-115(103-69-85-111(86-70-103)123(93-53-45-37-29-21-13-5)94-54-46-38-30-22-14-6)99-61-77-108(78-62-99)120-116(104-71-87-112(88-72-104)124(95-55-47-39-31-23-15-7)96-56-48-40-32-24-16-8)100-63-79-107(80-64-100)119-114(98-59-75-105(117-113)76-60-98)102-67-83-110(84-68-102)122(91-51-43-35-27-19-11-3)92-52-44-36-28-20-12-4/h57-88H,9-56,89-96H2,1-8H3/b113-97-,114-98-,115-99-,116-100-,117-105-,117-113+,118-106-,118-115+,119-107-,119-114+,120-108-,120-116+
InChIKeyNBFJAKWEGGVQAK-PAELFIEESA-N
MW1674.68 g/mol
LogP28.01
Rot. Bonds64

About 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

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 (PubChem CID 102017194) has the molecular formula C116H168N8 and a molecular weight of 1674.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID102017194
Molecular FormulaC116H168N8
Molecular Weight1674.68 g/mol
Exact Mass1673.34
IUPAC NameN,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
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C2=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=N2)cc1
InChIInChI=1S/C116H168N8/c1-9-17-25-33-41-49-89-121(90-50-42-34-26-18-10-2)109-81-65-101(66-82-109)113-97-57-73-106(74-58-97)118-115(103-69-85-111(86-70-103)123(93-53-45-37-29-21-13-5)94-54-46-38-30-22-14-6)99-61-77-108(78-62-99)120-116(104-71-87-112(88-72-104)124(95-55-47-39-31-23-15-7)96-56-48-40-32-24-16-8)100-63-79-107(80-64-100)119-114(98-59-75-105(117-113)76-60-98)102-67-83-110(84-68-102)122(91-51-43-35-27-19-11-3)92-52-44-36-28-20-12-4/h57-88H,9-56,89-96H2,1-8H3/b113-97-,114-98-,115-99-,116-100-,117-105-,117-113+,118-106-,118-115+,119-107-,119-114+,120-108-,120-116+
InChIKeyNBFJAKWEGGVQAK-PAELFIEESA-N
XLogP28.01
TPSA62.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001674.68
LogP ≤ 528.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCN(CCCCCCCC)c1ccc(C2=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=NC(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)=c3ccc(cc3)=N2)cc1.
What is the InChIKey of 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?
The InChIKey is NBFJAKWEGGVQAK-PAELFIEESA-N. The full InChI is InChI=1S/C116H168N8/c1-9-17-25-33-41-49-89-121(90-50-42-34-26-18-10-2)109-81-65-101(66-82-109)113-97-57-73-106(74-58-97)118-115(103-69-85-111(86-70-103)123(93-53-45-37-29-21-13-5)94-54-46-38-30-22-14-6)99-61-77-108(78-62-99)120-116(104-71-87-112(88-72-104)124(95-55-47-39-31-23-15-7)96-56-48-40-32-24-16-8)100-63-79-107(80-64-100)119-114(98-59-75-105(117-113)76-60-98)102-67-83-110(84-68-102)122(91-51-43-35-27-19-11-3)92-52-44-36-28-20-12-4/h57-88H,9-56,89-96H2,1-8H3/b113-97-,114-98-,115-99-,116-100-,117-105-,117-113+,118-106-,118-115+,119-107-,119-114+,120-108-,120-116+.
What are the key properties of 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?
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 has a molecular weight of 1674.68 g/mol, XLogP of 28.01, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102017194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).