N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

C72H62BN3OS — CID 171762805

About N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine

N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (PubChem CID 171762805) has the molecular formula C72H62BN3OS and a molecular weight of 1028.19 g/mol. Its IUPAC name is N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 171762805
• Molecular Formula: C72H62BN3OS
• Molecular Weight: 1028.19 g/mol
• Exact Mass: 1027.47
• IUPAC Name: N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(-c4ccccc4)cc4c2B3c2cc3sc5ccccc5c3cc2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C72H62BN3OS/c1-70(2,3)47-26-32-50(33-27-47)74(51-34-28-48(29-35-51)71(4,5)6)53-38-39-58-61(42-53)76(60-23-17-22-56-54-20-13-15-24-65(54)77-69(56)60)64-41-46(45-18-11-10-12-19-45)40-63-68(64)73(58)59-44-67-57(55-21-14-16-25-66(55)78-67)43-62(59)75(63)52-36-30-49(31-37-52)72(7,8)9/h10-44H,1-9H3
• InChIKey: FLXSTFCRPULLBP-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.19
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine (CID 171762805) is N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc(-c4ccccc4)cc4c2B3c2cc3sc5ccccc5c3cc2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is FLXSTFCRPULLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62BN3OS/c1-70(2,3)47-26-32-50(33-27-47)74(51-34-28-48(29-35-51)71(4,5)6)53-38-39-58-61(42-53)76(60-23-17-22-56-54-20-13-15-24-65(54)77-69(56)60)64-41-46(45-18-11-10-12-19-45)40-63-68(64)73(58)59-44-67-57(55-21-14-16-25-66(55)78-67)43-62(59)75(63)52-36-30-49(31-37-52)72(7,8)9/h10-44H,1-9H3.

What are the key properties of N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine?

N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 1028.19 g/mol, XLogP of 19.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,15-tris(4-tert-butylphenyl)-21-dibenzofuran-4-yl-18-phenyl-5-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 171762805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).