26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C76H60N12O4 — CID 101239507

IUPAC26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCc1cccc(-c2cccc(COc3c4cc(/N=N/c5ccccc5)cc3Cc3cc(/N=N/c5ccccc5)cc(c3O)Cc3cc(/N=N/c5ccccc5)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(/N=N/c5ccccc5)cc(c3O)C4)n2)n1
InChIInChI=1S/C76H60N12O4/c1-49-19-15-31-69(77-49)71-33-17-29-63(79-71)47-91-75-55-35-51-39-65(85-81-59-21-7-3-8-22-59)41-53(73(51)89)37-57-45-68(88-84-62-27-13-6-14-28-62)46-58(76(57)92-48-64-30-18-34-72(80-64)70-32-16-20-50(2)78-70)38-54-42-66(86-82-60-23-9-4-10-24-60)40-52(74(54)90)36-56(75)44-67(43-55)87-83-61-25-11-5-12-26-61/h3-34,39-46,89-90H,35-38,47-48H2,1-2H3/b85-81+,86-82+,87-83+,88-84+
InChIKeyQDQONWKGHUTFIC-OZNHWFIMSA-N
MW1205.40 g/mol
LogP20.12
Rot. Bonds16

About 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 101239507) has the molecular formula C76H60N12O4 and a molecular weight of 1205.40 g/mol. Its IUPAC name is 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
PubChem CID101239507
Molecular FormulaC76H60N12O4
Molecular Weight1205.40 g/mol
Exact Mass1204.49
IUPAC Name26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCc1cccc(-c2cccc(COc3c4cc(/N=N/c5ccccc5)cc3Cc3cc(/N=N/c5ccccc5)cc(c3O)Cc3cc(/N=N/c5ccccc5)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(/N=N/c5ccccc5)cc(c3O)C4)n2)n1
InChIInChI=1S/C76H60N12O4/c1-49-19-15-31-69(77-49)71-33-17-29-63(79-71)47-91-75-55-35-51-39-65(85-81-59-21-7-3-8-22-59)41-53(73(51)89)37-57-45-68(88-84-62-27-13-6-14-28-62)46-58(76(57)92-48-64-30-18-34-72(80-64)70-32-16-20-50(2)78-70)38-54-42-66(86-82-60-23-9-4-10-24-60)40-52(74(54)90)36-56(75)44-67(43-55)87-83-61-25-11-5-12-26-61/h3-34,39-46,89-90H,35-38,47-48H2,1-2H3/b85-81+,86-82+,87-83+,88-84+
InChIKeyQDQONWKGHUTFIC-OZNHWFIMSA-N
XLogP20.12
TPSA209.36 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.40
LogP ≤ 520.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The IUPAC name of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 101239507) is 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is Cc1cccc(-c2cccc(COc3c4cc(/N=N/c5ccccc5)cc3Cc3cc(/N=N/c5ccccc5)cc(c3O)Cc3cc(/N=N/c5ccccc5)cc(c3OCc3cccc(-c5cccc(C)n5)n3)Cc3cc(/N=N/c5ccccc5)cc(c3O)C4)n2)n1.
What is the InChIKey of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The InChIKey is QDQONWKGHUTFIC-OZNHWFIMSA-N. The full InChI is InChI=1S/C76H60N12O4/c1-49-19-15-31-69(77-49)71-33-17-29-63(79-71)47-91-75-55-35-51-39-65(85-81-59-21-7-3-8-22-59)41-53(73(51)89)37-57-45-68(88-84-62-27-13-6-14-28-62)46-58(76(57)92-48-64-30-18-34-72(80-64)70-32-16-20-50(2)78-70)38-54-42-66(86-82-60-23-9-4-10-24-60)40-52(74(54)90)36-56(75)44-67(43-55)87-83-61-25-11-5-12-26-61/h3-34,39-46,89-90H,35-38,47-48H2,1-2H3/b85-81+,86-82+,87-83+,88-84+.
What are the key properties of 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 1205.40 g/mol, XLogP of 20.12, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]-5,11,17,23-tetrakis(phenyldiazenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 101239507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).