13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

C56H59BN2O — CID 167385053

About 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167385053) has the molecular formula C56H59BN2O and a molecular weight of 786.91 g/mol. Its IUPAC name is 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167385053
• Molecular Formula: C56H59BN2O
• Molecular Weight: 786.91 g/mol
• Exact Mass: 786.47
• IUPAC Name: 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1ccc2oc3c(c2c1)Nc1c2c(cc(C)c1-c1ccc(C(C)(C)C)cc1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B32)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C56H59BN2O/c1-33-18-25-47-40(28-33)50-52(60-47)57-43-31-41-42(56(11,12)27-26-55(41,9)10)32-45(43)59(44-24-23-38(54(6,7)8)30-39(44)35-16-14-13-15-17-35)46-29-34(2)48(51(58-50)49(46)57)36-19-21-37(22-20-36)53(3,4)5/h13-25,28-32,58H,26-27H2,1-12H3
• InChIKey: PODDBEQPHPEETG-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.91
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (CID 167385053) is 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is Cc1ccc2oc3c(c2c1)Nc1c2c(cc(C)c1-c1ccc(C(C)(C)C)cc1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B32)C(C)(C)CCC4(C)C.

What is the InChIKey of 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is PODDBEQPHPEETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59BN2O/c1-33-18-25-47-40(28-33)50-52(60-47)57-43-31-41-42(56(11,12)27-26-55(41,9)10)32-45(43)59(44-24-23-38(54(6,7)8)30-39(44)35-16-14-13-15-17-35)46-29-34(2)48(51(58-50)49(46)57)36-19-21-37(22-20-36)53(3,4)5/h13-25,28-32,58H,26-27H2,1-12H3.

What are the key properties of 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 786.91 g/mol, XLogP of 13.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butylphenyl)-17-(4-tert-butyl-2-phenylphenyl)-7,14,21,21,24,24-hexamethyl-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167385053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).