6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol

C72H90N6O12 — CID 136775418

IUPAC6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
SMILESCCCCCOc1cc2ncc3ccc(cnc4cc(OCCCCC)c(OCCCCC)cc4ncc4ccc(cnc5cc(OCCCCC)c(OCCCCC)cc5ncc5ccc(cnc2cc1OCCCCC)c(O)c5O)c(O)c4O)c(O)c3O
InChIInChI=1S/C72H90N6O12/c1-7-13-19-31-85-61-37-55-56(38-62(61)86-32-20-14-8-2)74-44-50-27-28-52(70(82)68(50)80)46-76-59-41-65(89-35-23-17-11-5)66(90-36-24-18-12-6)42-60(59)78-48-54-30-29-53(71(83)72(54)84)47-77-58-40-64(88-34-22-16-10-4)63(87-33-21-15-9-3)39-57(58)75-45-51-26-25-49(43-73-55)67(79)69(51)81/h25-30,37-48,79-84H,7-24,31-36H2,1-6H3/b49-43-,50-44-,51-45-,52-46-,53-47-,54-48-,73-43-,73-55-,74-44-,74-56-,75-45-,75-57-,76-46-,76-59+,77-47-,77-58-,78-48-,78-60+
InChIKeyFSWFXGUFCBLANQ-VUODFPPDSA-N
MW1231.54 g/mol
LogP17.68
Rot. Bonds30

About 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol

6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol (PubChem CID 136775418) has the molecular formula C72H90N6O12 and a molecular weight of 1231.54 g/mol. Its IUPAC name is 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol.

Molecular Properties

Compound Name6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
PubChem CID136775418
Molecular FormulaC72H90N6O12
Molecular Weight1231.54 g/mol
Exact Mass1230.66
IUPAC Name6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol
SMILESCCCCCOc1cc2ncc3ccc(cnc4cc(OCCCCC)c(OCCCCC)cc4ncc4ccc(cnc5cc(OCCCCC)c(OCCCCC)cc5ncc5ccc(cnc2cc1OCCCCC)c(O)c5O)c(O)c4O)c(O)c3O
InChIInChI=1S/C72H90N6O12/c1-7-13-19-31-85-61-37-55-56(38-62(61)86-32-20-14-8-2)74-44-50-27-28-52(70(82)68(50)80)46-76-59-41-65(89-35-23-17-11-5)66(90-36-24-18-12-6)42-60(59)78-48-54-30-29-53(71(83)72(54)84)47-77-58-40-64(88-34-22-16-10-4)63(87-33-21-15-9-3)39-57(58)75-45-51-26-25-49(43-73-55)67(79)69(51)81/h25-30,37-48,79-84H,7-24,31-36H2,1-6H3/b49-43-,50-44-,51-45-,52-46-,53-47-,54-48-,73-43-,73-55-,74-44-,74-56-,75-45-,75-57-,76-46-,76-59+,77-47-,77-58-,78-48-,78-60+
InChIKeyFSWFXGUFCBLANQ-VUODFPPDSA-N
XLogP17.68
TPSA254.10 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.54
LogP ≤ 517.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol 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

2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
2,6-di(nonoxy)phenol
CID 22024876
2,6-diheptoxyphenol
CID 57426104
3-tetradecoxybenzene-1,2-diol
CID 152769078
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
5,6-dioctoxy-1H-benzimidazole
CID 141137640

Frequently Asked Questions

What is the IUPAC name of 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The IUPAC name of 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol (CID 136775418) is 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol.
What is the SMILES notation for 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The canonical SMILES for 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol is CCCCCOc1cc2ncc3ccc(cnc4cc(OCCCCC)c(OCCCCC)cc4ncc4ccc(cnc5cc(OCCCCC)c(OCCCCC)cc5ncc5ccc(cnc2cc1OCCCCC)c(O)c5O)c(O)c4O)c(O)c3O.
What is the InChIKey of 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
The InChIKey is FSWFXGUFCBLANQ-VUODFPPDSA-N. The full InChI is InChI=1S/C72H90N6O12/c1-7-13-19-31-85-61-37-55-56(38-62(61)86-32-20-14-8-2)74-44-50-27-28-52(70(82)68(50)80)46-76-59-41-65(89-35-23-17-11-5)66(90-36-24-18-12-6)42-60(59)78-48-54-30-29-53(71(83)72(54)84)47-77-58-40-64(88-34-22-16-10-4)63(87-33-21-15-9-3)39-57(58)75-45-51-26-25-49(43-73-55)67(79)69(51)81/h25-30,37-48,79-84H,7-24,31-36H2,1-6H3/b49-43-,50-44-,51-45-,52-46-,53-47-,54-48-,73-43-,73-55-,74-44-,74-56-,75-45-,75-57-,76-46-,76-59+,77-47-,77-58-,78-48-,78-60+.
What are the key properties of 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol?
6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol has a molecular weight of 1231.54 g/mol, XLogP of 17.68, 30 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,20,21,34,35-hexapentoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,43,45,47-tetracosaene-13,14,27,28,41,42-hexol is sourced from PubChem (CID 136775418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).