N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine

C52H82N2O — CID 59629899

IUPACN-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(C)c2ccc3c4ccc(C)cc4n(CCCCCCCCCCCCCCCC)c3c2)cc1
InChIInChI=1S/C52H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-54-51-43-45(3)33-39-49(51)50-40-36-47(44-52(50)54)53(4)46-34-37-48(38-35-46)55-42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,43-44H,5-32,41-42H2,1-4H3
InChIKeyUGQRGSYGXLJQOX-UHFFFAOYSA-N
MW751.24 g/mol
LogP17.21
Rot. Bonds33

About N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine

N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine (PubChem CID 59629899) has the molecular formula C52H82N2O and a molecular weight of 751.24 g/mol. Its IUPAC name is N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine.

Molecular Properties

Compound NameN-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine
PubChem CID59629899
Molecular FormulaC52H82N2O
Molecular Weight751.24 g/mol
Exact Mass750.64
IUPAC NameN-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine
SMILESCCCCCCCCCCCCCCCCOc1ccc(N(C)c2ccc3c4ccc(C)cc4n(CCCCCCCCCCCCCCCC)c3c2)cc1
InChIInChI=1S/C52H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-54-51-43-45(3)33-39-49(51)50-40-36-47(44-52(50)54)53(4)46-34-37-48(38-35-46)55-42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,43-44H,5-32,41-42H2,1-4H3
InChIKeyUGQRGSYGXLJQOX-UHFFFAOYSA-N
XLogP17.21
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.24
LogP ≤ 517.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[5-(4-octoxyphenyl)thiophen-2-yl]-9-octylcarbazole
CID 102055404
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-butyl-2,7-dimethylcarbazole
CID 129212268
N,N-dimethyl-2-(9-octylcarbazol-2-yl)oxyethanamine
CID 56676367
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539520
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
4-hexoxy-N,N-dimethylaniline
CID 19782341
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130

Frequently Asked Questions

What is the IUPAC name of N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine?
The IUPAC name of N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine (CID 59629899) is N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine.
What is the SMILES notation for N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine?
The canonical SMILES for N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine is CCCCCCCCCCCCCCCCOc1ccc(N(C)c2ccc3c4ccc(C)cc4n(CCCCCCCCCCCCCCCC)c3c2)cc1.
What is the InChIKey of N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine?
The InChIKey is UGQRGSYGXLJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-54-51-43-45(3)33-39-49(51)50-40-36-47(44-52(50)54)53(4)46-34-37-48(38-35-46)55-42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-40,43-44H,5-32,41-42H2,1-4H3.
What are the key properties of N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine?
N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine has a molecular weight of 751.24 g/mol, XLogP of 17.21, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexadecoxyphenyl)-9-hexadecyl-N,7-dimethylcarbazol-2-amine is sourced from PubChem (CID 59629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).