9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

C60H63N3O3 — CID 130472931

IUPAC9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCOc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c32)cc1
InChIInChI=1S/C60H63N3O3/c1-4-7-10-19-40-64-46-34-28-43(29-35-46)61-52-25-16-13-22-49(52)55-58(61)56-50-23-14-17-26-53(50)62(44-30-36-47(37-31-44)65-41-20-11-8-5-2)60(56)57-51-24-15-18-27-54(51)63(59(55)57)45-32-38-48(39-33-45)66-42-21-12-9-6-3/h13-18,22-39H,4-12,19-21,40-42H2,1-3H3
InChIKeyWOEZWMYXQVAPPW-UHFFFAOYSA-N
MW874.18 g/mol
LogP16.86
Rot. Bonds21

About 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene

9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 130472931) has the molecular formula C60H63N3O3 and a molecular weight of 874.18 g/mol. Its IUPAC name is 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
PubChem CID130472931
Molecular FormulaC60H63N3O3
Molecular Weight874.18 g/mol
Exact Mass873.49
IUPAC Name9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCOc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c32)cc1
InChIInChI=1S/C60H63N3O3/c1-4-7-10-19-40-64-46-34-28-43(29-35-46)61-52-25-16-13-22-49(52)55-58(61)56-50-23-14-17-26-53(50)62(44-30-36-47(37-31-44)65-41-20-11-8-5-2)60(56)57-51-24-15-18-27-54(51)63(59(55)57)45-32-38-48(39-33-45)66-42-21-12-9-6-3/h13-18,22-39H,4-12,19-21,40-42H2,1-3H3
InChIKeyWOEZWMYXQVAPPW-UHFFFAOYSA-N
XLogP16.86
TPSA42.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.18
LogP ≤ 516.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Related Compounds

9H-carbazole;9-[4-(4-dodecoxyphenyl)phenyl]carbazole
CID 161246536
3,6-dimethyl-9-(4-octoxyphenyl)carbazole
CID 21042265
3,6-dimethyl-9-(4-pentoxyphenyl)carbazole
CID 59683855
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
pentoxybenzene;undecane
CID 174778179
1,4-dipentoxybenzene
CID 18314717
1-(4-hexoxyphenyl)-9-methylcarbazole
CID 175494654
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene (CID 130472931) is 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is CCCCCCOc1ccc(-n2c3ccccc3c3c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c2c2c4ccccc4n(-c4ccc(OCCCCCC)cc4)c32)cc1.
What is the InChIKey of 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is WOEZWMYXQVAPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H63N3O3/c1-4-7-10-19-40-64-46-34-28-43(29-35-46)61-52-25-16-13-22-49(52)55-58(61)56-50-23-14-17-26-53(50)62(44-30-36-47(37-31-44)65-41-20-11-8-5-2)60(56)57-51-24-15-18-27-54(51)63(59(55)57)45-32-38-48(39-33-45)66-42-21-12-9-6-3/h13-18,22-39H,4-12,19-21,40-42H2,1-3H3.
What are the key properties of 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene?
9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 874.18 g/mol, XLogP of 16.86, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18,27-tris(4-hexoxyphenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 130472931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).