17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

C90H48N6O2 — CID 139459791

IUPAC17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
SMILESc1cncc(-n2c3cc4c(cc3c3c5cccc6c7cccc8cccc(c(cc32)c65)c87)oc2ccccc2n4-c2ccc3ccc4c(-n5c6ccccc6oc6cc7c8c9cccc%10c%11cccc%12cccc(c(cc8n(-c8cccnc8)c7cc65)c%109)c%12%11)ccc5ccc2c3c54)c1
InChIInChI=1S/C90H48N6O2/c1-3-29-79-71(27-1)95(75-45-73-67(43-81(75)97-79)89-63-25-9-23-57-55-19-5-13-49-15-7-21-59(83(49)55)65(87(57)63)41-77(89)93(73)53-17-11-39-91-47-53)69-37-33-51-32-36-62-70(38-34-52-31-35-61(69)85(51)86(52)62)96-72-28-2-4-30-80(72)98-82-44-68-74(46-76(82)96)94(54-18-12-40-92-48-54)78-42-66-60-22-8-16-50-14-6-20-56(84(50)60)58-24-10-26-64(88(58)66)90(68)78/h1-48H
InChIKeyMHZFAACJLRDHQT-UHFFFAOYSA-N
MW1245.41 g/mol
LogP24.17
Rot. Bonds4

About 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene

17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (PubChem CID 139459791) has the molecular formula C90H48N6O2 and a molecular weight of 1245.41 g/mol. Its IUPAC name is 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.

Molecular Properties

Compound Name17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
PubChem CID139459791
Molecular FormulaC90H48N6O2
Molecular Weight1245.41 g/mol
Exact Mass1244.38
IUPAC Name17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene
SMILESc1cncc(-n2c3cc4c(cc3c3c5cccc6c7cccc8cccc(c(cc32)c65)c87)oc2ccccc2n4-c2ccc3ccc4c(-n5c6ccccc6oc6cc7c8c9cccc%10c%11cccc%12cccc(c(cc8n(-c8cccnc8)c7cc65)c%109)c%12%11)ccc5ccc2c3c54)c1
InChIInChI=1S/C90H48N6O2/c1-3-29-79-71(27-1)95(75-45-73-67(43-81(75)97-79)89-63-25-9-23-57-55-19-5-13-49-15-7-21-59(83(49)55)65(87(57)63)41-77(89)93(73)53-17-11-39-91-47-53)69-37-33-51-32-36-62-70(38-34-52-31-35-61(69)85(51)86(52)62)96-72-28-2-4-30-80(72)98-82-44-68-74(46-76(82)96)94(54-18-12-40-92-48-54)78-42-66-60-22-8-16-50-14-6-20-56(84(50)60)58-24-10-26-64(88(58)66)90(68)78/h1-48H
InChIKeyMHZFAACJLRDHQT-UHFFFAOYSA-N
XLogP24.17
TPSA71.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.41
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene with MolForge

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Related Compounds

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CID 44264969
Methanesulfonate;10-methoxy-2-[2-[4-[[1-[2-(10-methoxy-7-methylpyrido[4,3-c]carbazol-2-ium-2-yl)ethyl]piperidin-4-yl]methyl]piperidin-1-yl]ethyl]-7-methylpyrido[4,3-c]carbazol-2-ium
CID 44264970
Methanesulfonic acid;10-methoxy-7-[2-[4-[1-[2-(10-methoxypyrido[4,3-c]carbazol-7-yl)ethyl]piperidin-4-yl]piperidin-1-yl]ethyl]pyrido[4,3-c]carbazole
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Frequently Asked Questions

What is the IUPAC name of 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The IUPAC name of 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene (CID 139459791) is 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene.
What is the SMILES notation for 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The canonical SMILES for 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is c1cncc(-n2c3cc4c(cc3c3c5cccc6c7cccc8cccc(c(cc32)c65)c87)oc2ccccc2n4-c2ccc3ccc4c(-n5c6ccccc6oc6cc7c8c9cccc%10c%11cccc%12cccc(c(cc8n(-c8cccnc8)c7cc65)c%109)c%12%11)ccc5ccc2c3c54)c1.
What is the InChIKey of 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
The InChIKey is MHZFAACJLRDHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H48N6O2/c1-3-29-79-71(27-1)95(75-45-73-67(43-81(75)97-79)89-63-25-9-23-57-55-19-5-13-49-15-7-21-59(83(49)55)65(87(57)63)41-77(89)93(73)53-17-11-39-91-47-53)69-37-33-51-32-36-62-70(38-34-52-31-35-61(69)85(51)86(52)62)96-72-28-2-4-30-80(72)98-82-44-68-74(46-76(82)96)94(54-18-12-40-92-48-54)78-42-66-60-22-8-16-50-14-6-20-56(84(50)60)58-24-10-26-64(88(58)66)90(68)78/h1-48H.
What are the key properties of 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene?
17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene has a molecular weight of 1245.41 g/mol, XLogP of 24.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-pyridin-3-yl-13-[6-(17-pyridin-3-yl-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaen-13-yl)pyren-1-yl]-6-oxa-13,17-diazanonacyclo[18.13.1.121,25.02,18.03,16.05,14.07,12.030,34.029,35]pentatriaconta-1(33),2(18),3,5(14),7,9,11,15,19,21,23,25(35),26,28,30(34),31-hexadecaene is sourced from PubChem (CID 139459791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).