10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene

C47H34B2S2 — CID 163254601

About 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene

10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene (PubChem CID 163254601) has the molecular formula C47H34B2S2 and a molecular weight of 684.55 g/mol. Its IUPAC name is 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene
• PubChem CID: 163254601
• Molecular Formula: C47H34B2S2
• Molecular Weight: 684.55 g/mol
• Exact Mass: 684.23
• IUPAC Name: 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.CC.c1ccc2c(c1)Sc1cccc3c1B2c1ccc2cc4c5c(ccc6cc-3c1c2c65)B1c2ccccc2Sc2cccc-4c21
• InChI: InChI=1S/C40H20B2S2.C5H8.C2H6/c1-3-11-31-27(9-1)41-29-17-15-21-20-26-24-8-6-14-34-40(24)42(28-10-2-4-12-32(28)44-34)30-18-16-22-19-25(37(29)35(21)36(22)38(26)30)23-7-5-13-33(43-31)39(23)41;1-3-5-4-2;1-2/h1-20H;3-5H,1H2,2H3;1-2H3/b;5-4-
• InChIKey: GCORFBCTXJNIHP-FXHNQCOHSA-N
• XLogP: 9.28
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.55
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene?

The IUPAC name of 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene (CID 163254601) is 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene.

What is the SMILES notation for 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene?

The canonical SMILES for 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene is C=C/C=C\C.CC.c1ccc2c(c1)Sc1cccc3c1B2c1ccc2cc4c5c(ccc6cc-3c1c2c65)B1c2ccccc2Sc2cccc-4c21.

What is the InChIKey of 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene?

The InChIKey is GCORFBCTXJNIHP-FXHNQCOHSA-N. The full InChI is InChI=1S/C40H20B2S2.C5H8.C2H6/c1-3-11-31-27(9-1)41-29-17-15-21-20-26-24-8-6-14-34-40(24)42(28-10-2-4-12-32(28)44-34)30-18-16-22-19-25(37(29)35(21)36(22)38(26)30)23-7-5-13-33(43-31)39(23)41;1-3-5-4-2;1-2/h1-20H;3-5H,1H2,2H3;1-2H3/b;5-4-;.

What are the key properties of 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene?

10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene has a molecular weight of 684.55 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 163254601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).