36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

C47H32B2N2O2 — CID 162423713

About 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene

36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (PubChem CID 162423713) has the molecular formula C47H32B2N2O2 and a molecular weight of 678.41 g/mol. Its IUPAC name is 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• PubChem CID: 162423713
• Molecular Formula: C47H32B2N2O2
• Molecular Weight: 678.41 g/mol
• Exact Mass: 678.26
• IUPAC Name: 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene
• SMILES: CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1cc2c(cc1O3)Oc1cccc3c1B2c1ccccc1N3c1ccccc1
• InChI: InChI=1S/C47H32B2N2O2/c1-47(2)32-20-10-9-19-31(32)45-46(47)49-35-27-34-41(28-42(35)53-40-26-14-24-38(44(40)49)51(45)30-17-7-4-8-18-30)52-39-25-13-23-37-43(39)48(34)33-21-11-12-22-36(33)50(37)29-15-5-3-6-16-29/h3-28H,1-2H3
• InChIKey: FUIAGXKCOAKJSM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.41
LogP ≤ 5	8.20
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 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The IUPAC name of 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene (CID 162423713) is 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene.

What is the SMILES notation for 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The canonical SMILES for 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cccc3c1B2c1cc2c(cc1O3)Oc1cccc3c1B2c1ccccc1N3c1ccccc1.

What is the InChIKey of 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

The InChIKey is FUIAGXKCOAKJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32B2N2O2/c1-47(2)32-20-10-9-19-31(32)45-46(47)49-35-27-34-41(28-42(35)53-40-26-14-24-38(44(40)49)51(45)30-17-7-4-8-18-30)52-39-25-13-23-37-43(39)48(34)33-21-11-12-22-36(33)50(37)29-15-5-3-6-16-29/h3-28H,1-2H3.

What are the key properties of 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene?

36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene has a molecular weight of 678.41 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 36,36-dimethyl-12,28-diphenyl-18,22-dioxa-12,28-diaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23,25,27(38),29(37),30,32,34-hexadecaene is sourced from PubChem (CID 162423713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).