13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene

C80H78B2N2O2 — CID 176854408

About 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene

13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 176854408) has the molecular formula C80H78B2N2O2 and a molecular weight of 1121.14 g/mol. Its IUPAC name is 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene
• PubChem CID: 176854408
• Molecular Formula: C80H78B2N2O2
• Molecular Weight: 1121.14 g/mol
• Exact Mass: 1120.62
• IUPAC Name: 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene
• SMILES: Cc1ccc(-c2ccc3c(c2)B2c4cc(C5CCCCC5)ccc4N(c4ccc(C5CCCCC5)cc4)c4c5c6c(c(c42)O3)N(c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2B6c2cc(-c3ccc(C)cc3)ccc2O5)cc1
• InChI: InChI=1S/C80H78B2N2O2/c1-51-23-27-59(28-24-51)63-37-45-73-69(49-63)81-67-47-61(55-19-11-5-12-20-55)35-43-71(67)83(65-39-31-57(32-40-65)53-15-7-3-8-16-53)77-75(81)79(85-73)78-76-80(77)86-74-46-38-64(60-29-25-52(2)26-30-60)50-70(74)82(76)68-48-62(56-21-13-6-14-22-56)36-44-72(68)84(78)66-41-33-58(34-42-66)54-17-9-4-10-18-54/h23-50,53-56H,3-22H2,1-2H3
• InChIKey: YVZJWTXCIHRHGI-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.14
LogP ≤ 5	18.64
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 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene?

The IUPAC name of 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene (CID 176854408) is 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene.

What is the SMILES notation for 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene?

The canonical SMILES for 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene is Cc1ccc(-c2ccc3c(c2)B2c4cc(C5CCCCC5)ccc4N(c4ccc(C5CCCCC5)cc4)c4c5c6c(c(c42)O3)N(c2ccc(C3CCCCC3)cc2)c2ccc(C3CCCCC3)cc2B6c2cc(-c3ccc(C)cc3)ccc2O5)cc1.

What is the InChIKey of 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene?

The InChIKey is YVZJWTXCIHRHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H78B2N2O2/c1-51-23-27-59(28-24-51)63-37-45-73-69(49-63)81-67-47-61(55-19-11-5-12-20-55)35-43-71(67)83(65-39-31-57(32-40-65)53-15-7-3-8-16-53)77-75(81)79(85-73)78-76-80(77)86-74-46-38-64(60-29-25-52(2)26-30-60)50-70(74)82(76)68-48-62(56-21-13-6-14-22-56)36-44-72(68)84(78)66-41-33-58(34-42-66)54-17-9-4-10-18-54/h23-50,53-56H,3-22H2,1-2H3.

What are the key properties of 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene?

13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 1121.14 g/mol, XLogP of 18.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,30-dicyclohexyl-17,34-bis(4-cyclohexylphenyl)-7,24-bis(4-methylphenyl)-3,20-dioxa-17,34-diaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,11(16),12,14,18(36),19(35),21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 176854408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).