7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene

C72H70B2N2 — CID 167378327

About 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene

7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene (PubChem CID 167378327) has the molecular formula C72H70B2N2 and a molecular weight of 992.03 g/mol. Its IUPAC name is 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
• PubChem CID: 167378327
• Molecular Formula: C72H70B2N2
• Molecular Weight: 992.03 g/mol
• Exact Mass: 991.62
• IUPAC Name: 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c1n2-c1cc2c(cc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C)-n1c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C72H70B2N2/c1-41(2)50-33-55(43(5)6)69(56(34-50)44(7)8)73-61-28-21-27-54-53-26-19-20-29-65(53)75(71(54)61)67-40-63-68(39-62(67)73)76-66-31-30-49(47-22-15-13-16-23-47)32-59(66)60-37-52(48-24-17-14-18-25-48)38-64(72(60)76)74(63)70-57(45(9)10)35-51(42(3)4)36-58(70)46(11)12/h13-46H,1-12H3/i19D,20D,21D,26D,27D,28D,29D
• InChIKey: XSWAUBRYHMBIQE-ACEAWPHZSA-N
• XLogP: 15.61
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.03
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The IUPAC name of 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene (CID 167378327) is 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene.

What is the SMILES notation for 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The canonical SMILES for 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c3c1n2-c1cc2c(cc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C)-n1c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)cc(c31)B2c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

The InChIKey is XSWAUBRYHMBIQE-ACEAWPHZSA-N. The full InChI is InChI=1S/C72H70B2N2/c1-41(2)50-33-55(43(5)6)69(56(34-50)44(7)8)73-61-28-21-27-54-53-26-19-20-29-65(53)75(71(54)61)67-40-63-68(39-62(67)73)76-66-31-30-49(47-22-15-13-16-23-47)32-59(66)60-37-52(48-24-17-14-18-25-48)38-64(72(60)76)74(63)70-57(45(9)10)35-51(42(3)4)36-58(70)46(11)12/h13-46H,1-12H3/i19D,20D,21D,26D,27D,28D,29D.

What are the key properties of 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene?

7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene has a molecular weight of 992.03 g/mol, XLogP of 15.61, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8,9,12,13,14,15-heptadeuterio-24,29-diphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11,13,15,18,22,24,26(33),27(32),28,30-pentadecaene is sourced from PubChem (CID 167378327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).