15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

C64H56N6O7 — CID 157452944

IUPAC15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-c5ncccc5N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)c4)cc32)nc1
InChIInChI=1S/C64H56N6O7/c1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69/h1-30,43-44H,31-42H2
InChIKeyYWRAPNFISXMJAX-UHFFFAOYSA-N
MW1021.19 g/mol
LogP12.81
Rot. Bonds5

About 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene

15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (PubChem CID 157452944) has the molecular formula C64H56N6O7 and a molecular weight of 1021.19 g/mol. Its IUPAC name is 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.

Molecular Properties

Compound Name15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
PubChem CID157452944
Molecular FormulaC64H56N6O7
Molecular Weight1021.19 g/mol
Exact Mass1020.42
IUPAC Name15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
SMILESc1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-c5ncccc5N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)c4)cc32)nc1
InChIInChI=1S/C64H56N6O7/c1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69/h1-30,43-44H,31-42H2
InChIKeyYWRAPNFISXMJAX-UHFFFAOYSA-N
XLogP12.81
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.19
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene with MolForge

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Related Compounds

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CID 161376299
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CID 140920156
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,3-oxazole
CID 141495117
2-[3-(4-phenyltriazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 170654817
9-pyridin-2-yl-2-[3-(5-pyridin-3-ylpyrazol-1-yl)phenoxy]carbazole
CID 140729993
2-(3-cinnolin-3-yl-5-phenylphenoxy)-9-pyridin-2-ylcarbazole
CID 153465697
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
3-[3-(1-methylbenzimidazol-2-yl)phenoxy]-11-phenyl-5-pyridin-2-ylindolo[3,2-b]carbazole
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10-[1-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]pyrazol-4-yl]phenoxazine
CID 140730449
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
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Frequently Asked Questions

What is the IUPAC name of 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The IUPAC name of 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene (CID 157452944) is 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene.
What is the SMILES notation for 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The canonical SMILES for 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is c1ccc(-n2c3ccccc3c3ccc(Oc4cccc(-c5ncccc5N5CCOCCOCCOc6ccc(cc6)-c6ccc7ccc8ccc(nc8c7n6)-c6ccc(cc6)OCCOCCOCC5)c4)cc32)nc1.
What is the InChIKey of 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
The InChIKey is YWRAPNFISXMJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N6O7/c1-2-10-58-54(9-1)55-26-25-53(44-60(55)70(58)61-12-3-4-29-65-61)77-52-8-5-7-49(43-52)62-59(11-6-30-66-62)69-31-33-71-35-37-73-39-41-75-50-21-15-45(16-22-50)56-27-19-47-13-14-48-20-28-57(68-64(48)63(47)67-56)46-17-23-51(24-18-46)76-42-40-74-38-36-72-34-32-69/h1-30,43-44H,31-42H2.
What are the key properties of 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene?
15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene has a molecular weight of 1021.19 g/mol, XLogP of 12.81, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-3-pyridinyl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene is sourced from PubChem (CID 157452944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).