38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene

C68H55BN2O2S — CID 174127725

About 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene

38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene (PubChem CID 174127725) has the molecular formula C68H55BN2O2S and a molecular weight of 975.08 g/mol. Its IUPAC name is 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene.

Molecular Properties

• Compound Name: 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene
• PubChem CID: 174127725
• Molecular Formula: C68H55BN2O2S
• Molecular Weight: 975.08 g/mol
• Exact Mass: 974.41
• IUPAC Name: 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)oc1c(N2B4c5c(cc6c(sc7ccccc76)c5-c5c2ccc2c5oc5cc6c(cc52)C(C)(C)CCC6(C)C)-n2c5c4cccc5c4ccc5ccccc5c42)cccc13
• InChI: InChI=1S/C68H55BN2O2S/c1-65(2)27-29-67(5,6)48-34-54-43(31-46(48)65)41-19-14-21-52(62(41)72-54)71-51-26-25-42-44-32-47-49(68(7,8)30-28-66(47,3)4)35-55(44)73-63(42)57(51)58-59-53(33-45-38-17-11-12-22-56(38)74-64(45)58)70-60-37-16-10-9-15-36(37)23-24-40(60)39-18-13-20-50(61(39)70)69(59)71/h9-26,31-35H,27-30H2,1-8H3
• InChIKey: WNNDKCZJCRMFSK-UHFFFAOYSA-N
• XLogP: 18.04
• TPSA: 34.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.08
LogP ≤ 5	18.04
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 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene?

The IUPAC name of 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene (CID 174127725) is 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene.

What is the SMILES notation for 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene?

The canonical SMILES for 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene is CC1(C)CCC(C)(C)c2cc3c(cc21)oc1c(N2B4c5c(cc6c(sc7ccccc76)c5-c5c2ccc2c5oc5cc6c(cc52)C(C)(C)CCC6(C)C)-n2c5c4cccc5c4ccc5ccccc5c42)cccc13.

What is the InChIKey of 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene?

The InChIKey is WNNDKCZJCRMFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H55BN2O2S/c1-65(2)27-29-67(5,6)48-34-54-43(31-46(48)65)41-19-14-21-52(62(41)72-54)71-51-26-25-42-44-32-47-49(68(7,8)30-28-66(47,3)4)35-55(44)73-63(42)57(51)58-59-53(33-45-38-17-11-12-22-56(38)74-64(45)58)70-60-37-16-10-9-15-36(37)23-24-40(60)39-18-13-20-50(61(39)70)69(59)71/h9-26,31-35H,27-30H2,1-8H3.

What are the key properties of 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene?

38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene has a molecular weight of 975.08 g/mol, XLogP of 18.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene is sourced from PubChem (CID 174127725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).