35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene

C68H55BN2OS2 — CID 174016891

About 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene

35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene (PubChem CID 174016891) has the molecular formula C68H55BN2OS2 and a molecular weight of 991.15 g/mol. Its IUPAC name is 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene.

Molecular Properties

• Compound Name: 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene
• PubChem CID: 174016891
• Molecular Formula: C68H55BN2OS2
• Molecular Weight: 991.15 g/mol
• Exact Mass: 990.38
• IUPAC Name: 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)sc1cccc(N2B4c5c(cc6c(oc7ccccc76)c5-n5c6cc7ccccc7cc6c6cccc4c65)-c4c2ccc2sc5cc6c(cc5c42)C(C)(C)CCC6(C)C)c13
• InChI: InChI=1S/C68H55BN2OS2/c1-65(2)25-27-67(5,6)47-34-56-42(32-45(47)65)58-50(20-14-22-54(58)73-56)71-51-23-24-55-60(43-33-46-48(35-57(43)74-55)68(7,8)28-26-66(46,3)4)59(51)44-31-41-38-17-11-12-21-53(38)72-64(41)63-61(44)69(71)49-19-13-18-39-40-29-36-15-9-10-16-37(36)30-52(40)70(63)62(39)49/h9-24,29-35H,25-28H2,1-8H3
• InChIKey: HBOJVMCPXGPFSU-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 21.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.15
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene?

The IUPAC name of 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene (CID 174016891) is 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene.

What is the SMILES notation for 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene?

The canonical SMILES for 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene is CC1(C)CCC(C)(C)c2cc3c(cc21)sc1cccc(N2B4c5c(cc6c(oc7ccccc76)c5-n5c6cc7ccccc7cc6c6cccc4c65)-c4c2ccc2sc5cc6c(cc5c42)C(C)(C)CCC6(C)C)c13.

What is the InChIKey of 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene?

The InChIKey is HBOJVMCPXGPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55BN2OS2/c1-65(2)25-27-67(5,6)47-34-56-42(32-45(47)65)58-50(20-14-22-54(58)73-56)71-51-23-24-55-60(43-33-46-48(35-57(43)74-55)68(7,8)28-26-66(46,3)4)59(51)44-31-41-38-17-11-12-21-53(38)72-64(41)63-61(44)69(71)49-19-13-18-39-40-29-36-15-9-10-16-37(36)30-52(40)70(63)62(39)49/h9-24,29-35H,25-28H2,1-8H3.

What are the key properties of 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene?

35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene has a molecular weight of 991.15 g/mol, XLogP of 18.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 35,35,38,38-tetramethyl-47-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiol-1-yl)-20-oxa-42-thia-17,47-diaza-1-boratridecacyclo[27.18.1.12,6.07,16.09,14.018,48.019,27.021,26.030,46.031,43.032,41.034,39.017,49]nonatetraconta-2(49),3,5,7,9,11,13,15,18,21,23,25,27,29(48),30(46),31(43),32,34(39),40,44-icosaene is sourced from PubChem (CID 174016891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).