5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

C94H60B2N4S — CID 174141070

About 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (PubChem CID 174141070) has the molecular formula C94H60B2N4S and a molecular weight of 1299.23 g/mol. Its IUPAC name is 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

Molecular Properties

• Compound Name: 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• PubChem CID: 174141070
• Molecular Formula: C94H60B2N4S
• Molecular Weight: 1299.23 g/mol
• Exact Mass: 1298.47
• IUPAC Name: 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• SMILES: c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5ccc6c7c5N(c5cc(-c8ccccc8)cc3c54)c3c(-c4ccccc4)sc(-c4ccccc4)c3N7c3cc(-c4ccccc4)cc4c3B6c3ccc(-c5ccccc5)cc3N4c3ccc(-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C94H60B2N4S/c1-9-25-61(26-10-1)67-41-47-75(48-42-67)97-81-54-46-71(63-29-13-3-14-30-63)55-80(81)96-79-53-52-78-89-90(79)100(86-60-73(57-83(97)88(86)96)65-33-17-5-18-34-65)92-91(93(69-37-21-7-22-38-69)101-94(92)70-39-23-8-24-40-70)99(89)85-59-74(66-35-19-6-20-36-66)58-84-87(85)95(78)77-51-45-72(64-31-15-4-16-32-64)56-82(77)98(84)76-49-43-68(44-50-76)62-27-11-2-12-28-62/h1-60H
• InChIKey: DXEMDHAIXVYOHA-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.23
LogP ≤ 5	21.56
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 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The IUPAC name of 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (CID 174141070) is 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

What is the SMILES notation for 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The canonical SMILES for 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is c1ccc(-c2ccc(N3c4ccc(-c5ccccc5)cc4B4c5ccc6c7c5N(c5cc(-c8ccccc8)cc3c54)c3c(-c4ccccc4)sc(-c4ccccc4)c3N7c3cc(-c4ccccc4)cc4c3B6c3ccc(-c5ccccc5)cc3N4c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The InChIKey is DXEMDHAIXVYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H60B2N4S/c1-9-25-61(26-10-1)67-41-47-75(48-42-67)97-81-54-46-71(63-29-13-3-14-30-63)55-80(81)96-79-53-52-78-89-90(79)100(86-60-73(57-83(97)88(86)96)65-33-17-5-18-34-65)92-91(93(69-37-21-7-22-38-69)101-94(92)70-39-23-8-24-40-70)99(89)85-59-74(66-35-19-6-20-36-66)58-84-87(85)95(78)77-51-45-72(64-31-15-4-16-32-64)56-82(77)98(84)76-49-43-68(44-50-76)62-27-11-2-12-28-62/h1-60H.

What are the key properties of 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene has a molecular weight of 1299.23 g/mol, XLogP of 21.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,17,19,24,30-hexakis-phenyl-9,27-bis(4-phenylphenyl)-18-thia-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is sourced from PubChem (CID 174141070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).