21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene

C49H34BN3O2 — CID 168794334

About 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene

21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene (PubChem CID 168794334) has the molecular formula C49H34BN3O2 and a molecular weight of 707.64 g/mol. Its IUPAC name is 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene.

Molecular Properties

• Compound Name: 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
• PubChem CID: 168794334
• Molecular Formula: C49H34BN3O2
• Molecular Weight: 707.64 g/mol
• Exact Mass: 707.27
• IUPAC Name: 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene
• SMILES: Cc1ccc(N2c3cc(C)cc4c3B(c3oc5c(ccc6oc7ccccc7c65)c32)c2c(c3ccccc3n2-c2ccccc2)N4c2ccc(C)cc2)cc1
• InChI: InChI=1S/C49H34BN3O2/c1-29-17-21-33(22-18-29)51-39-27-31(3)28-40-44(39)50(48-45(51)35-13-7-9-15-38(35)53(48)32-11-5-4-6-12-32)49-46(52(40)34-23-19-30(2)20-24-34)37-25-26-42-43(47(37)55-49)36-14-8-10-16-41(36)54-42/h4-28H,1-3H3
• InChIKey: DXMVUZFXGFVSNT-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 37.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.64
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?

The IUPAC name of 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene (CID 168794334) is 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene.

What is the SMILES notation for 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?

The canonical SMILES for 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene is Cc1ccc(N2c3cc(C)cc4c3B(c3oc5c(ccc6oc7ccccc7c65)c32)c2c(c3ccccc3n2-c2ccccc2)N4c2ccc(C)cc2)cc1.

What is the InChIKey of 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?

The InChIKey is DXMVUZFXGFVSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34BN3O2/c1-29-17-21-33(22-18-29)51-39-27-31(3)28-40-44(39)50(48-45(51)35-13-7-9-15-38(35)53(48)32-11-5-4-6-12-32)49-46(52(40)34-23-19-30(2)20-24-34)37-25-26-42-43(47(37)55-49)36-14-8-10-16-41(36)54-42/h4-28H,1-3H3.

What are the key properties of 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene?

21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene has a molecular weight of 707.64 g/mol, XLogP of 11.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-methyl-18,24-bis(4-methylphenyl)-32-phenyl-3,12-dioxa-18,24,32-triaza-1-boranonacyclo[17.14.1.02,17.04,16.05,13.06,11.023,34.025,33.026,31]tetratriaconta-2(17),4(16),5(13),6,8,10,14,19,21,23(34),25(33),26,28,30-tetradecaene is sourced from PubChem (CID 168794334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).