5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

C52H30N12 — CID 137286619

IUPAC5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESc1cc(-c2ccncc2)c2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(-c5ccncc5)cccc41)-c1c(-c4ccncc4)cccc1-3)c1c(-c3ccncc3)cccc21
InChIInChI=1S/C52H30N12/c1-5-33(29-13-21-53-22-14-29)41-37(9-1)45-57-49(41)62-46-39-11-3-7-35(31-17-25-55-26-18-31)43(39)51(59-46)64-48-40-12-4-8-36(32-19-27-56-28-20-32)44(40)52(60-48)63-47-38-10-2-6-34(30-15-23-54-24-16-30)42(38)50(58-47)61-45/h1-28H,(H2,57,58,59,60,61,62,63,64)
InChIKeyMQFQABLMGZXMMV-UHFFFAOYSA-N
MW822.90 g/mol
LogP11.12
Rot. Bonds4

About 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene

5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (PubChem CID 137286619) has the molecular formula C52H30N12 and a molecular weight of 822.90 g/mol. Its IUPAC name is 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
PubChem CID137286619
Molecular FormulaC52H30N12
Molecular Weight822.90 g/mol
Exact Mass822.27
IUPAC Name5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene
SMILESc1cc(-c2ccncc2)c2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(-c5ccncc5)cccc41)-c1c(-c4ccncc4)cccc1-3)c1c(-c3ccncc3)cccc21
InChIInChI=1S/C52H30N12/c1-5-33(29-13-21-53-22-14-29)41-37(9-1)45-57-49(41)62-46-39-11-3-7-35(31-17-25-55-26-18-31)43(39)51(59-46)64-48-40-12-4-8-36(32-19-27-56-28-20-32)44(40)52(60-48)63-47-38-10-2-6-34(30-15-23-54-24-16-30)42(38)50(58-47)61-45/h1-28H,(H2,57,58,59,60,61,62,63,64)
InChIKeyMQFQABLMGZXMMV-UHFFFAOYSA-N
XLogP11.12
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

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N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
CID 155519937
3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 12037446
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
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CID 137641170
29H,31H-Phthalocyanine, 2,9,16,23-tetraphenyl-
CID 16180974
2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28(38),30(37),31,33,35-nonadecaene
CID 136077039
5-(1H-pyrrolo[2,3-b]pyridin-3-yl)isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene (CID 137286619) is 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is c1cc(-c2ccncc2)c2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(-c5ccncc5)cccc41)-c1c(-c4ccncc4)cccc1-3)c1c(-c3ccncc3)cccc21.
What is the InChIKey of 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?
The InChIKey is MQFQABLMGZXMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N12/c1-5-33(29-13-21-53-22-14-29)41-37(9-1)45-57-49(41)62-46-39-11-3-7-35(31-17-25-55-26-18-31)43(39)51(59-46)64-48-40-12-4-8-36(32-19-27-56-28-20-32)44(40)52(60-48)63-47-38-10-2-6-34(30-15-23-54-24-16-30)42(38)50(58-47)61-45/h1-28H,(H2,57,58,59,60,61,62,63,64).
What are the key properties of 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene?
5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene has a molecular weight of 822.90 g/mol, XLogP of 11.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetrapyridin-4-yl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22(27),23,25,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 137286619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).