9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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

C94H60B2N4Se — CID 169298509

About 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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

9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 169298509) has the molecular formula C94H60B2N4Se and a molecular weight of 1346.13 g/mol. Its IUPAC name is 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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: 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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: 169298509
• Molecular Formula: C94H60B2N4Se
• Molecular Weight: 1346.13 g/mol
• Exact Mass: 1346.42
• IUPAC Name: 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5ccccc5)cc4B4c5ccc6c7c5N(c5cccc3c54)c3c(-c4ccccc4)[se]c(-c4ccccc4)c3N7c3cccc4c3B6c3ccc(-c5ccccc5)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C94H60B2N4Se/c1-9-27-61(28-10-1)69-48-52-81-80(59-69)96-79-51-50-78-89-90(79)100(85-46-25-43-82(88(85)96)97(81)75-55-71(63-31-13-3-14-32-63)53-72(56-75)64-33-15-4-16-34-64)92-91(93(67-39-21-7-22-40-67)101-94(92)68-41-23-8-24-42-68)99(89)84-45-26-44-83-87(84)95(78)77-49-47-70(62-29-11-2-12-30-62)60-86(77)98(83)76-57-73(65-35-17-5-18-36-65)54-74(58-76)66-37-19-6-20-38-66/h1-60H
• InChIKey: HSRFPSKZHCIWFJ-UHFFFAOYSA-N
• XLogP: 20.56
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1346.13
LogP ≤ 5	20.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 169298509) is 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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(-c2cc(-c3ccccc3)cc(N3c4ccc(-c5ccccc5)cc4B4c5ccc6c7c5N(c5cccc3c54)c3c(-c4ccccc4)[se]c(-c4ccccc4)c3N7c3cccc4c3B6c3ccc(-c5ccccc5)cc3N4c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c2)cc1.

What is the InChIKey of 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 HSRFPSKZHCIWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H60B2N4Se/c1-9-27-61(28-10-1)69-48-52-81-80(59-69)96-79-51-50-78-89-90(79)100(85-46-25-43-82(88(85)96)97(81)75-55-71(63-31-13-3-14-32-63)53-72(56-75)64-33-15-4-16-34-64)92-91(93(67-39-21-7-22-40-67)101-94(92)68-41-23-8-24-42-68)99(89)84-45-26-44-83-87(84)95(78)77-49-47-70(62-29-11-2-12-30-62)60-86(77)98(83)76-57-73(65-35-17-5-18-36-65)54-74(58-76)66-37-19-6-20-38-66/h1-60H.

What are the key properties of 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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?

9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 1346.13 g/mol, XLogP of 20.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,27-bis(3,5-diphenylphenyl)-5,17,19,30-tetraphenyl-18-selena-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 169298509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).