17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine

C86H96BN3O — CID 167372262

About 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine

17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine (PubChem CID 167372262) has the molecular formula C86H96BN3O and a molecular weight of 1198.55 g/mol. Its IUPAC name is 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine.

Molecular Properties

• Compound Name: 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine
• PubChem CID: 167372262
• Molecular Formula: C86H96BN3O
• Molecular Weight: 1198.55 g/mol
• Exact Mass: 1197.76
• IUPAC Name: 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1N1c2cc3c(cc2B2c4oc5c(c4N(c4ccc(-c6ccccc6)cc4)c4cc(N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6ccc7c(c6)C(C)(C)CCC7(C)C)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C86H96BN3O/c1-53-45-58(56-27-23-20-24-28-56)46-54(2)75(53)90-70-52-68-67(83(11,12)41-42-84(68,13)14)51-69(70)87-74-71(89(59-31-29-57(30-32-59)55-25-21-19-22-26-55)76-73-77(91-78(76)87)86(17,18)44-43-85(73,15)16)49-62(50-72(74)90)88(60-33-35-63-65(47-60)81(7,8)39-37-79(63,3)4)61-34-36-64-66(48-61)82(9,10)40-38-80(64,5)6/h19-36,45-52H,37-44H2,1-18H3
• InChIKey: NHVSFDGEXAAPQR-UHFFFAOYSA-N
• XLogP: 22.18
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.55
LogP ≤ 5	22.18
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 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine?

The IUPAC name of 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine (CID 167372262) is 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine.

What is the SMILES notation for 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine?

The canonical SMILES for 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine is Cc1cc(-c2ccccc2)cc(C)c1N1c2cc3c(cc2B2c4oc5c(c4N(c4ccc(-c6ccccc6)cc4)c4cc(N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6ccc7c(c6)C(C)(C)CCC7(C)C)cc1c42)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine?

The InChIKey is NHVSFDGEXAAPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96BN3O/c1-53-45-58(56-27-23-20-24-28-56)46-54(2)75(53)90-70-52-68-67(83(11,12)41-42-84(68,13)14)51-69(70)87-74-71(89(59-31-29-57(30-32-59)55-25-21-19-22-26-55)76-73-77(91-78(76)87)86(17,18)44-43-85(73,15)16)49-62(50-72(74)90)88(60-33-35-63-65(47-60)81(7,8)39-37-79(63,3)4)61-34-36-64-66(48-61)82(9,10)40-38-80(64,5)6/h19-36,45-52H,37-44H2,1-18H3.

What are the key properties of 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine?

17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine has a molecular weight of 1198.55 g/mol, XLogP of 22.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,6-dimethyl-4-phenylphenyl)-5,5,8,8,21,21,24,24-octamethyl-11-(4-phenylphenyl)-N,N-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-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),12(28),13,15,18,20(25),26-octaen-14-amine is sourced from PubChem (CID 167372262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).