(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol

C66H48N6O3 — CID 177393491

IUPAC(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol
SMILESOC1(c2ccccc2)C2=N/C(=C(/c3ccccc3)c3ccc([nH]3)C(O)(c3ccccc3)C3=N/C(=C(\c4ccccc4)c4ccc([nH]4)C(O)(c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC1=N4)C=C3)C=C2
InChIInChI=1S/C66H48N6O3/c73-64(46-25-13-4-14-26-46)55-37-31-49(67-55)61(43-19-7-1-8-20-43)50-32-38-56(68-50)65(74,47-27-15-5-16-28-47)58-40-34-52(70-58)63(45-23-11-3-12-24-45)54-36-42-60(72-54)66(75,48-29-17-6-18-30-48)59-41-35-53(71-59)62(44-21-9-2-10-22-44)51-33-39-57(64)69-51/h1-42,67,69-70,73-75H/b61-50+,62-53-,63-54-
InChIKeyBUQWXDWKXBLKAZ-KGNRABHCSA-N
MW973.15 g/mol
LogP12.10
Rot. Bonds6

About (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol

(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol (PubChem CID 177393491) has the molecular formula C66H48N6O3 and a molecular weight of 973.15 g/mol. Its IUPAC name is (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol.

Molecular Properties

Compound Name(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol
PubChem CID177393491
Molecular FormulaC66H48N6O3
Molecular Weight973.15 g/mol
Exact Mass972.38
IUPAC Name(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol
SMILESOC1(c2ccccc2)C2=N/C(=C(/c3ccccc3)c3ccc([nH]3)C(O)(c3ccccc3)C3=N/C(=C(\c4ccccc4)c4ccc([nH]4)C(O)(c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC1=N4)C=C3)C=C2
InChIInChI=1S/C66H48N6O3/c73-64(46-25-13-4-14-26-46)55-37-31-49(67-55)61(43-19-7-1-8-20-43)50-32-38-56(68-50)65(74,47-27-15-5-16-28-47)58-40-34-52(70-58)63(45-23-11-3-12-24-45)54-36-42-60(72-54)66(75,48-29-17-6-18-30-48)59-41-35-53(71-59)62(44-21-9-2-10-22-44)51-33-39-57(64)69-51/h1-42,67,69-70,73-75H/b61-50+,62-53-,63-54-
InChIKeyBUQWXDWKXBLKAZ-KGNRABHCSA-N
XLogP12.10
TPSA145.14 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.15
LogP ≤ 512.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol?
The IUPAC name of (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol (CID 177393491) is (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol.
What is the SMILES notation for (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol?
The canonical SMILES for (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol is OC1(c2ccccc2)C2=N/C(=C(/c3ccccc3)c3ccc([nH]3)C(O)(c3ccccc3)C3=N/C(=C(\c4ccccc4)c4ccc([nH]4)C(O)(c4ccccc4)c4ccc([nH]4)/C(c4ccccc4)=C4/C=CC1=N4)C=C3)C=C2.
What is the InChIKey of (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol?
The InChIKey is BUQWXDWKXBLKAZ-KGNRABHCSA-N. The full InChI is InChI=1S/C66H48N6O3/c73-64(46-25-13-4-14-26-46)55-37-31-49(67-55)61(43-19-7-1-8-20-43)50-32-38-56(68-50)65(74,47-27-15-5-16-28-47)58-40-34-52(70-58)63(45-23-11-3-12-24-45)54-36-42-60(72-54)66(75,48-29-17-6-18-30-48)59-41-35-53(71-59)62(44-21-9-2-10-22-44)51-33-39-57(64)69-51/h1-42,67,69-70,73-75H/b61-50+,62-53-,63-54-.
What are the key properties of (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol?
(6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol has a molecular weight of 973.15 g/mol, XLogP of 12.10, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,17E,27Z)-2,7,12,17,22,27-hexakis-phenyl-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),3(36),4,6,8,10,13,15,17,19,21(33),23,25,27,29-pentadecaene-2,12,22-triol is sourced from PubChem (CID 177393491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).