N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine

C71H70BN3S — CID 174132457

About N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine

N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine (PubChem CID 174132457) has the molecular formula C71H70BN3S and a molecular weight of 1008.24 g/mol. Its IUPAC name is N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine.

Molecular Properties

• Compound Name: N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
• PubChem CID: 174132457
• Molecular Formula: C71H70BN3S
• Molecular Weight: 1008.24 g/mol
• Exact Mass: 1007.54
• IUPAC Name: N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4sc5ccccc5c4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2
• InChI: InChI=1S/C71H70BN3S/c1-45-41-58-55-37-36-54(73(51-30-23-47(24-31-51)68(2,3)4)52-32-25-48(26-33-52)69(5,6)7)44-61(55)75(53-34-27-49(28-35-53)70(8,9)10)72-66(58)62(42-45)74(60-39-40-64-65(67(60)72)56-21-17-18-22-63(56)76-64)59-38-29-50(71(11,12)13)43-57(59)46-19-15-14-16-20-46/h14-44H,1-13H3
• InChIKey: AZFOABQEFIULGR-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.24
LogP ≤ 5	19.40
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,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The IUPAC name of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine (CID 174132457) is N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine.

What is the SMILES notation for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The canonical SMILES for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc4sc5ccccc5c4c1B3N(c1ccc(C(C)(C)C)cc1)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2.

What is the InChIKey of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

The InChIKey is AZFOABQEFIULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70BN3S/c1-45-41-58-55-37-36-54(73(51-30-23-47(24-31-51)68(2,3)4)52-32-25-48(26-33-52)69(5,6)7)44-61(55)75(53-34-27-49(28-35-53)70(8,9)10)72-66(58)62(42-45)74(60-39-40-64-65(67(60)72)56-21-17-18-22-63(56)76-64)59-38-29-50(71(11,12)13)43-57(59)46-19-15-14-16-20-46/h14-44H,1-13H3.

What are the key properties of N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine?

N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine has a molecular weight of 1008.24 g/mol, XLogP of 19.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,27-tris(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-10-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine is sourced from PubChem (CID 174132457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).