N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine

C74H80BN3S — CID 174124135

About N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine

N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine (PubChem CID 174124135) has the molecular formula C74H80BN3S and a molecular weight of 1054.35 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine
• PubChem CID: 174124135
• Molecular Formula: C74H80BN3S
• Molecular Weight: 1054.35 g/mol
• Exact Mass: 1053.62
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3sc4ccccc4c3cc1-2
• InChI: InChI=1S/C74H80BN3S/c1-45-37-56-54-42-55-53-19-17-18-20-66(53)79-67(55)44-63(54)78(52-29-31-57-59(40-52)73(13,14)34-33-71(57,9)10)75-61-32-30-51(76(49-25-21-47(22-26-49)69(3,4)5)50-27-23-48(24-28-50)70(6,7)8)41-64(61)77(65(38-45)68(56)75)62-43-60-58(39-46(62)2)72(11,12)35-36-74(60,15)16/h17-32,37-44H,33-36H2,1-16H3
• InChIKey: LZQQJHRLFQFIDZ-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.35
LogP ≤ 5	20.14
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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine (CID 174124135) is N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3sc4ccccc4c3cc1-2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine?

The InChIKey is LZQQJHRLFQFIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80BN3S/c1-45-37-56-54-42-55-53-19-17-18-20-66(53)79-67(55)44-63(54)78(52-29-31-57-59(40-52)73(13,14)34-33-71(57,9)10)75-61-32-30-51(76(49-25-21-47(22-26-49)69(3,4)5)50-27-23-48(24-28-50)70(6,7)8)41-64(61)77(65(38-45)68(56)75)62-43-60-58(39-46(62)2)72(11,12)35-36-74(60,15)16/h17-32,37-44H,33-36H2,1-16H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine?

N,N-bis(4-tert-butylphenyl)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine has a molecular weight of 1054.35 g/mol, XLogP of 20.14, 5 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)-26-methyl-23-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-thia-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17(22),18,20,24,26-dodecaen-20-amine is sourced from PubChem (CID 174124135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).