10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene

C32H17N3OS — CID 145027901

IUPAC10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
SMILESC1=CC2=Nc3c(n4c5c3cccc5c3c5sc6ccccc6c5c5oc6ccccc6c5c34)NC2C=C1
InChIInChI=1S/C32H17N3OS/c1-5-14-22-16(8-1)24-29-25(31-26(30(24)36-22)17-9-2-6-15-23(17)37-31)18-10-7-11-19-27-32(35(29)28(18)19)34-21-13-4-3-12-20(21)33-27/h1-15,21,34H
InChIKeyUVYKOKOFSXVTLR-UHFFFAOYSA-N
MW491.58 g/mol
LogP8.94
Rot. Bonds

About 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene

10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene (PubChem CID 145027901) has the molecular formula C32H17N3OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene.

Molecular Properties

Compound Name10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
PubChem CID145027901
Molecular FormulaC32H17N3OS
Molecular Weight491.58 g/mol
Exact Mass491.11
IUPAC Name10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
SMILESC1=CC2=Nc3c(n4c5c3cccc5c3c5sc6ccccc6c5c5oc6ccccc6c5c34)NC2C=C1
InChIInChI=1S/C32H17N3OS/c1-5-14-22-16(8-1)24-29-25(31-26(30(24)36-22)17-9-2-6-15-23(17)37-31)18-10-7-11-19-27-32(35(29)28(18)19)34-21-13-4-3-12-20(21)33-27/h1-15,21,34H
InChIKeyUVYKOKOFSXVTLR-UHFFFAOYSA-N
XLogP8.94
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene with MolForge

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Related Compounds

14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
CID 118615760
21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
CID 145027876
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
CID 144984771
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
9,21-dioxa-18-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 45139849
31-thia-1,3,10-triazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.024,32.025,30]tetratriaconta-2(11),3,5,7,12,14,16,18,20(34),21(33),22,24(32),25,27,29-pentadecaene
CID 118930634
2-[4-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)naphtho[2,3-b][1]benzothiol-1-yl]-4-phenyl-1,8a-dihydroquinazoline
CID 167132438
14-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),3,5,7,12,14,16(30),17(29),18,20(28),21,23,25-tridecaene
CID 118615447
14-[4-[3-(9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-27-yl)quinoxalin-2-yl]phenyl]-27-[4-(3-phenylquinoxalin-2-yl)phenyl]-9-oxa-18-thia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21,23,25-dodecaene
CID 145055747
18-pyridin-3-yl-21-oxa-9-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634913
9-pyridin-4-yl-21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635279
21-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635318

Frequently Asked Questions

What is the IUPAC name of 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene?
The IUPAC name of 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene (CID 145027901) is 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene.
What is the SMILES notation for 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene?
The canonical SMILES for 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene is C1=CC2=Nc3c(n4c5c3cccc5c3c5sc6ccccc6c5c5oc6ccccc6c5c34)NC2C=C1.
What is the InChIKey of 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene?
The InChIKey is UVYKOKOFSXVTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3OS/c1-5-14-22-16(8-1)24-29-25(31-26(30(24)36-22)17-9-2-6-15-23(17)37-31)18-10-7-11-19-27-32(35(29)28(18)19)34-21-13-4-3-12-20(21)33-27/h1-15,21,34H.
What are the key properties of 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene?
10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene has a molecular weight of 491.58 g/mol, XLogP of 8.94, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene is sourced from PubChem (CID 145027901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).