7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene

C77H60N20+2 — CID 58320166

IUPAC7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
SMILESC1=CC2=[N+]3C1=C(c1ccccc1CCCn1cnc4cncnc41)c1ccc4n1C31n3c(ccc3=C(c3ccccc3CCCn3cnc5cncnc53)C3=[N+]1C(=C4c1ccccc1CCCn1cnc4cncnc41)C=C3)=C2c1ccccc1CCCn1cnc2cncnc21
InChIInChI=1S/C77H60N20/c1-5-21-53(49(13-1)17-9-33-90-45-86-57-37-78-41-82-73(57)90)69-61-25-27-63-70(54-22-6-2-14-50(54)18-10-34-91-46-87-58-38-79-42-83-74(58)91)65-29-31-67-72(56-24-8-4-16-52(56)20-12-36-93-48-89-60-40-81-44-85-76(60)93)68-32-30-66-71(64-28-26-62(69)95(64)77(94(61)63,96(65)67)97(66)68)55-23-7-3-15-51(55)19-11-35-92-47-88-59-39-80-43-84-75(59)92/h1-8,13-16,21-32,37-48H,9-12,17-20,33-36H2/q+2
InChIKeyYPCFOKVNODDHHC-UHFFFAOYSA-N
MW1265.47 g/mol
LogP9.51
Rot. Bonds20

About 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene

7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene (PubChem CID 58320166) has the molecular formula C77H60N20+2 and a molecular weight of 1265.47 g/mol. Its IUPAC name is 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene.

Molecular Properties

Compound Name7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
PubChem CID58320166
Molecular FormulaC77H60N20+2
Molecular Weight1265.47 g/mol
Exact Mass1264.53
IUPAC Name7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene
SMILESC1=CC2=[N+]3C1=C(c1ccccc1CCCn1cnc4cncnc41)c1ccc4n1C31n3c(ccc3=C(c3ccccc3CCCn3cnc5cncnc53)C3=[N+]1C(=C4c1ccccc1CCCn1cnc4cncnc41)C=C3)=C2c1ccccc1CCCn1cnc2cncnc21
InChIInChI=1S/C77H60N20/c1-5-21-53(49(13-1)17-9-33-90-45-86-57-37-78-41-82-73(57)90)69-61-25-27-63-70(54-22-6-2-14-50(54)18-10-34-91-46-87-58-38-79-42-83-74(58)91)65-29-31-67-72(56-24-8-4-16-52(56)20-12-36-93-48-89-60-40-81-44-85-76(60)93)68-32-30-66-71(64-28-26-62(69)95(64)77(94(61)63,96(65)67)97(66)68)55-23-7-3-15-51(55)19-11-35-92-47-88-59-39-80-43-84-75(59)92/h1-8,13-16,21-32,37-48H,9-12,17-20,33-36H2/q+2
InChIKeyYPCFOKVNODDHHC-UHFFFAOYSA-N
XLogP9.51
TPSA190.28 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.47
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The IUPAC name of 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene (CID 58320166) is 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene.
What is the SMILES notation for 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The canonical SMILES for 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene is C1=CC2=[N+]3C1=C(c1ccccc1CCCn1cnc4cncnc41)c1ccc4n1C31n3c(ccc3=C(c3ccccc3CCCn3cnc5cncnc53)C3=[N+]1C(=C4c1ccccc1CCCn1cnc4cncnc41)C=C3)=C2c1ccccc1CCCn1cnc2cncnc21.
What is the InChIKey of 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
The InChIKey is YPCFOKVNODDHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H60N20/c1-5-21-53(49(13-1)17-9-33-90-45-86-57-37-78-41-82-73(57)90)69-61-25-27-63-70(54-22-6-2-14-50(54)18-10-34-91-46-87-58-38-79-42-83-74(58)91)65-29-31-67-72(56-24-8-4-16-52(56)20-12-36-93-48-89-60-40-81-44-85-76(60)93)68-32-30-66-71(64-28-26-62(69)95(64)77(94(61)63,96(65)67)97(66)68)55-23-7-3-15-51(55)19-11-35-92-47-88-59-39-80-43-84-75(59)92/h1-8,13-16,21-32,37-48H,9-12,17-20,33-36H2/q+2.
What are the key properties of 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene?
7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene has a molecular weight of 1265.47 g/mol, XLogP of 9.51, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12,17,24-tetrakis[2-(3-purin-9-ylpropyl)phenyl]-22,25-diaza-2,23-diazoniaoctacyclo[11.9.1.11,8.13,21.02,6.016,23.018,22.011,25]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaene is sourced from PubChem (CID 58320166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).