N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine

C86H94BN3O — CID 174132580

About N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine

N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine (PubChem CID 174132580) has the molecular formula C86H94BN3O and a molecular weight of 1196.53 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine
• PubChem CID: 174132580
• Molecular Formula: C86H94BN3O
• Molecular Weight: 1196.53 g/mol
• Exact Mass: 1195.75
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2
• InChI: InChI=1S/C86H94BN3O/c1-53-24-23-25-54(2)76(53)56-46-66-64-39-37-62(88(60-33-28-57(29-34-60)80(3,4)5)61-35-30-58(31-36-61)81(6,7)8)50-73(64)90(63-38-40-68-69(49-63)84(14,15)43-42-83(68,12)13)87-77(66)74(47-56)89(72-41-32-59(82(9,10)11)48-65(72)55-26-21-20-22-27-55)78-67-51-70-71(52-75(67)91-79(78)87)86(18,19)45-44-85(70,16)17/h20-41,46-52H,42-45H2,1-19H3
• InChIKey: ZMIRYPLJMFSBQN-UHFFFAOYSA-N
• XLogP: 23.15
• 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	1196.53
LogP ≤ 5	23.15
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 N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine (CID 174132580) is N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine?

The InChIKey is ZMIRYPLJMFSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H94BN3O/c1-53-24-23-25-54(2)76(53)56-46-66-64-39-37-62(88(60-33-28-57(29-34-60)80(3,4)5)61-35-30-58(31-36-61)81(6,7)8)50-73(64)90(63-38-40-68-69(49-63)84(14,15)43-42-83(68,12)13)87-77(66)74(47-56)89(72-41-32-59(82(9,10)11)48-65(72)55-26-21-20-22-27-55)78-67-51-70-71(52-75(67)91-79(78)87)86(18,19)45-44-85(70,16)17/h20-41,46-52H,42-45H2,1-19H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine?

N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine has a molecular weight of 1196.53 g/mol, XLogP of 23.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2,6-dimethylphenyl)-7,7,10,10-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.021,26]octacosa-2(14),4,6(11),12,16,18,20(28),21(26),22,24-decaen-24-amine is sourced from PubChem (CID 174132580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).