6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene

C78H102O6 — CID 122375764

IUPAC6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
SMILESCOc1ccc2c(c1)c1c(OCCC(C)CCCC(C)C)cc3c4c(OCCC(C)CCCC(C)C)ccc5c6ccc(OC)cc6c6c(OCCC(C)CCCC(C)C)cc7c8c(OCCC(C)CCCC(C)C)ccc2c8c1c3c7c6c54
InChIInChI=1S/C78H102O6/c1-47(2)19-15-23-51(9)35-39-81-65-33-31-59-57-29-27-55(79-13)43-61(57)69-68(84-42-38-54(12)26-18-22-50(7)8)46-64-72-66(82-40-36-52(10)24-16-20-48(3)4)34-32-60-58-30-28-56(80-14)44-62(58)70-67(83-41-37-53(11)25-17-21-49(5)6)45-63-71(65)73(59)77(69)76(64)75(63)78(70)74(60)72/h27-34,43-54H,15-26,35-42H2,1-14H3
InChIKeyZGDBRRHPATWXHP-UHFFFAOYSA-N
MW1135.67 g/mol
LogP23.32
Rot. Bonds34

About 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene

6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene (PubChem CID 122375764) has the molecular formula C78H102O6 and a molecular weight of 1135.67 g/mol. Its IUPAC name is 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene.

Molecular Properties

Compound Name6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
PubChem CID122375764
Molecular FormulaC78H102O6
Molecular Weight1135.67 g/mol
Exact Mass1134.77
IUPAC Name6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
SMILESCOc1ccc2c(c1)c1c(OCCC(C)CCCC(C)C)cc3c4c(OCCC(C)CCCC(C)C)ccc5c6ccc(OC)cc6c6c(OCCC(C)CCCC(C)C)cc7c8c(OCCC(C)CCCC(C)C)ccc2c8c1c3c7c6c54
InChIInChI=1S/C78H102O6/c1-47(2)19-15-23-51(9)35-39-81-65-33-31-59-57-29-27-55(79-13)43-61(57)69-68(84-42-38-54(12)26-18-22-50(7)8)46-64-72-66(82-40-36-52(10)24-16-20-48(3)4)34-32-60-58-30-28-56(80-14)44-62(58)70-67(83-41-37-53(11)25-17-21-49(5)6)45-63-71(65)73(59)77(69)76(64)75(63)78(70)74(60)72/h27-34,43-54H,15-26,35-42H2,1-14H3
InChIKeyZGDBRRHPATWXHP-UHFFFAOYSA-N
XLogP23.32
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.67
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene 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-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
CID 101195403
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
CID 177392539
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
1-(3,7-dimethyloctoxy)-3-(4-methoxyphenyl)benzene
CID 141001120
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399

Frequently Asked Questions

What is the IUPAC name of 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene?
The IUPAC name of 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene (CID 122375764) is 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene.
What is the SMILES notation for 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene?
The canonical SMILES for 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene is COc1ccc2c(c1)c1c(OCCC(C)CCCC(C)C)cc3c4c(OCCC(C)CCCC(C)C)ccc5c6ccc(OC)cc6c6c(OCCC(C)CCCC(C)C)cc7c8c(OCCC(C)CCCC(C)C)ccc2c8c1c3c7c6c54.
What is the InChIKey of 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene?
The InChIKey is ZGDBRRHPATWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H102O6/c1-47(2)19-15-23-51(9)35-39-81-65-33-31-59-57-29-27-55(79-13)43-61(57)69-68(84-42-38-54(12)26-18-22-50(7)8)46-64-72-66(82-40-36-52(10)24-16-20-48(3)4)34-32-60-58-30-28-56(80-14)44-62(58)70-67(83-41-37-53(11)25-17-21-49(5)6)45-63-71(65)73(59)77(69)76(64)75(63)78(70)74(60)72/h27-34,43-54H,15-26,35-42H2,1-14H3.
What are the key properties of 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene?
6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene has a molecular weight of 1135.67 g/mol, XLogP of 23.32, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene is sourced from PubChem (CID 122375764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).