16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene

C67H71BN2O — CID 174015597

About 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene

16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene (PubChem CID 174015597) has the molecular formula C67H71BN2O and a molecular weight of 931.13 g/mol. Its IUPAC name is 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene.

Molecular Properties

• Compound Name: 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene
• PubChem CID: 174015597
• Molecular Formula: C67H71BN2O
• Molecular Weight: 931.13 g/mol
• Exact Mass: 930.57
• IUPAC Name: 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc6oc7ccccc7c6c51)-c1cc5c(cc1N3c1ccc(-c3ccccc3)cc1)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H71BN2O/c1-40-33-47-50(65(8,9)30-27-62(47,2)3)37-54(40)69-56-39-52-49(64(6,7)29-32-67(52,12)13)36-53(56)68-60-46(35-58-59(61(60)69)44-21-17-18-22-57(44)71-58)45-34-48-51(66(10,11)31-28-63(48,4)5)38-55(45)70(68)43-25-23-42(24-26-43)41-19-15-14-16-20-41/h14-26,33-39H,27-32H2,1-13H3
• InChIKey: QBSFWTSEWWQEMK-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.13
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
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 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene?

The IUPAC name of 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene (CID 174015597) is 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene.

What is the SMILES notation for 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene?

The canonical SMILES for 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc6oc7ccccc7c6c51)-c1cc5c(cc1N3c1ccc(-c3ccccc3)cc1)C(C)(C)CCC5(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene?

The InChIKey is QBSFWTSEWWQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H71BN2O/c1-40-33-47-50(65(8,9)30-27-62(47,2)3)37-54(40)69-56-39-52-49(64(6,7)29-32-67(52,12)13)36-53(56)68-60-46(35-58-59(61(60)69)44-21-17-18-22-57(44)71-58)45-34-48-51(66(10,11)31-28-63(48,4)5)38-55(45)70(68)43-25-23-42(24-26-43)41-19-15-14-16-20-41/h14-26,33-39H,27-32H2,1-13H3.

What are the key properties of 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene?

16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene has a molecular weight of 931.13 g/mol, XLogP of 17.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene is sourced from PubChem (CID 174015597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).