8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene

C70H56B2N4S2 — CID 164735594

About 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene

8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene (PubChem CID 164735594) has the molecular formula C70H56B2N4S2 and a molecular weight of 1039.00 g/mol. Its IUPAC name is 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene.

Molecular Properties

• Compound Name: 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene
• PubChem CID: 164735594
• Molecular Formula: C70H56B2N4S2
• Molecular Weight: 1039.00 g/mol
• Exact Mass: 1038.41
• IUPAC Name: 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene
• SMILES: c1ccc(N2c3cc4c(cc3B3c5c2cc(C2CCCCC2)cc5N(c2ccccc2)c2sc5ccccc5c23)N(c2ccccc2)c2cc(C3CCCCC3)cc3c2B4c2c(sc4ccccc24)N3c2ccccc2)cc1
• InChI: InChI=1S/C70H56B2N4S2/c1-7-23-45(24-8-1)47-39-59-67-61(41-47)75(51-31-15-5-16-32-51)69-65(53-35-19-21-37-63(53)77-69)71(67)55-44-58-56(43-57(55)73(59)49-27-11-3-12-28-49)72-66-54-36-20-22-38-64(54)78-70(66)76(52-33-17-6-18-34-52)62-42-48(46-25-9-2-10-26-46)40-60(68(62)72)74(58)50-29-13-4-14-30-50/h3-6,11-22,27-46H,1-2,7-10,23-26H2
• InChIKey: LQAUPHULUMFGKG-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.00
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene?

The IUPAC name of 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene (CID 164735594) is 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene.

What is the SMILES notation for 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene?

The canonical SMILES for 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene is c1ccc(N2c3cc4c(cc3B3c5c2cc(C2CCCCC2)cc5N(c2ccccc2)c2sc5ccccc5c23)N(c2ccccc2)c2cc(C3CCCCC3)cc3c2B4c2c(sc4ccccc24)N3c2ccccc2)cc1.

What is the InChIKey of 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene?

The InChIKey is LQAUPHULUMFGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H56B2N4S2/c1-7-23-45(24-8-1)47-39-59-67-61(41-47)75(51-31-15-5-16-32-51)69-65(53-35-19-21-37-63(53)77-69)71(67)55-44-58-56(43-57(55)73(59)49-27-11-3-12-28-49)72-66-54-36-20-22-38-64(54)78-70(66)76(52-33-17-6-18-34-52)62-42-48(46-25-9-2-10-26-46)40-60(68(62)72)74(58)50-29-13-4-14-30-50/h3-6,11-22,27-46H,1-2,7-10,23-26H2.

What are the key properties of 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene?

8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene has a molecular weight of 1039.00 g/mol, XLogP of 16.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,28-dicyclohexyl-5,11,25,31-tetraphenyl-13,33-dithia-5,11,25,31-tetraza-1,21-diboraundecacyclo[24.14.1.16,10.02,24.04,22.012,20.014,19.030,41.032,40.034,39.021,42]dotetraconta-2,4(22),6(42),7,9,12(20),14,16,18,23,26(41),27,29,32(40),34,36,38-heptadecaene is sourced from PubChem (CID 164735594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).