6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C58H70N2 — CID 144783614

IUPAC6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)cc5)c4ccc32)cc1
InChIInChI=1S/C58H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-29-47(30-26-45)59-43-41-55-53-35-33-50-49(51(53)37-39-57(55)59)34-36-54-52(50)38-40-58-56(54)42-44-60(58)48-31-27-46(28-32-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-44H,3-24H2,1-2H3
InChIKeyVCBISFSGUXDOTA-UHFFFAOYSA-N
MW795.21 g/mol
LogP17.96
Rot. Bonds24

About 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 144783614) has the molecular formula C58H70N2 and a molecular weight of 795.21 g/mol. Its IUPAC name is 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID144783614
Molecular FormulaC58H70N2
Molecular Weight795.21 g/mol
Exact Mass794.55
IUPAC Name6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)cc5)c4ccc32)cc1
InChIInChI=1S/C58H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-29-47(30-26-45)59-43-41-55-53-35-33-50-49(51(53)37-39-57(55)59)34-36-54-52(50)38-40-58-56(54)42-44-60(58)48-31-27-46(28-32-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-44H,3-24H2,1-2H3
InChIKeyVCBISFSGUXDOTA-UHFFFAOYSA-N
XLogP17.96
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.21
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Related Compounds

6,18-bis(5-dodecylfuran-2-yl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783602
7-hexyl-6,18-dimethyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411732
1-butyl-4-nonylbenzene
CID 59545302
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
6,18-di(undecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783653
6,18-di(tridecyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783644
6,18-diheptyl-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783572
3,9-bis[(E)-2-(4-hexylphenyl)ethenyl]-5,11-dimethylindolo[3,2-b]carbazole
CID 59500103
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
11-methyl-2-tetradecylnaphtho[2,1-a]carbazole
CID 90260138
4,5-dichloro-1-(4-hexylphenyl)imidazole
CID 90782396

Frequently Asked Questions

What is the IUPAC name of 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 144783614) is 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is CCCCCCCCCCCCc1ccc(-n2ccc3c4ccc5c(ccc6c5ccc5c6ccn5-c5ccc(CCCCCCCCCCCC)cc5)c4ccc32)cc1.
What is the InChIKey of 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is VCBISFSGUXDOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70N2/c1-3-5-7-9-11-13-15-17-19-21-23-45-25-29-47(30-26-45)59-43-41-55-53-35-33-50-49(51(53)37-39-57(55)59)34-36-54-52(50)38-40-58-56(54)42-44-60(58)48-31-27-46(28-32-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-44H,3-24H2,1-2H3.
What are the key properties of 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 795.21 g/mol, XLogP of 17.96, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 144783614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).