7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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

C68H62B2N2O2 — CID 176854365

About 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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

7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 176854365) has the molecular formula C68H62B2N2O2 and a molecular weight of 960.88 g/mol. Its IUPAC name is 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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: 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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: 176854365
• Molecular Formula: C68H62B2N2O2
• Molecular Weight: 960.88 g/mol
• Exact Mass: 960.50
• IUPAC Name: 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4c5c6c(c(c42)O3)N(c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2B6c2cc(-c3ccc(C)cc3)ccc2O5)cc1
• InChI: InChI=1S/C68H62B2N2O2/c1-39(2)45-19-27-53(28-20-45)71-59-31-23-49(41(5)6)35-55(59)69-57-37-51(47-15-11-43(9)12-16-47)26-34-62(57)74-68-63(69)65(71)67-64-66(68)72(54-29-21-46(22-30-54)40(3)4)60-32-24-50(42(7)8)36-56(60)70(64)58-38-52(25-33-61(58)73-67)48-17-13-44(10)14-18-48/h11-42H,1-10H3
• InChIKey: GBXDBVHBNFSLLC-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.88
LogP ≤ 5	14.94
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 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 176854365) is 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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(C(C)C)ccc4N(c4ccc(C(C)C)cc4)c4c5c6c(c(c42)O3)N(c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2B6c2cc(-c3ccc(C)cc3)ccc2O5)cc1.

What is the InChIKey of 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 GBXDBVHBNFSLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62B2N2O2/c1-39(2)45-19-27-53(28-20-45)71-59-31-23-49(41(5)6)35-55(59)69-57-37-51(47-15-11-43(9)12-16-47)26-34-62(57)74-68-63(69)65(71)67-64-66(68)72(54-29-21-46(22-30-54)40(3)4)60-32-24-50(42(7)8)36-56(60)70(64)58-38-52(25-33-61(58)73-67)48-17-13-44(10)14-18-48/h11-42H,1-10H3.

What are the key properties of 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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?

7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 960.88 g/mol, XLogP of 14.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,24-bis(4-methylphenyl)-13,30-di(propan-2-yl)-17,34-bis(4-propan-2-ylphenyl)-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 176854365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).