24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine

C88H79BN4S2 — CID 174046727

About 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine

24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine (PubChem CID 174046727) has the molecular formula C88H79BN4S2 and a molecular weight of 1267.57 g/mol. Its IUPAC name is 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine.

Molecular Properties

• Compound Name: 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine
• PubChem CID: 174046727
• Molecular Formula: C88H79BN4S2
• Molecular Weight: 1267.57 g/mol
• Exact Mass: 1266.58
• IUPAC Name: 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine
• SMILES: CC(C)(C)c1ccc(N(c2cccc(C(C)(C)C)c2)c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c2sc2ccccc23)N4c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C88H79BN4S2/c1-85(2,3)57-37-43-61(44-38-57)90(64-28-24-27-60(51-64)88(10,11)12)65-49-50-71-79(53-65)94-80-54-66(92-73-34-21-17-30-68(73)69-31-18-22-35-74(69)92)52-76-82(80)89(71)83-77(93(76)72-33-20-16-29-67(72)56-25-14-13-15-26-56)55-75(81-70-32-19-23-36-78(70)95-84(81)83)91(62-45-39-58(40-46-62)86(4,5)6)63-47-41-59(42-48-63)87(7,8)9/h13-55H,1-12H3
• InChIKey: KCRCAKUSZNGPNJ-UHFFFAOYSA-N
• XLogP: 23.71
• TPSA: 14.65 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1267.57
LogP ≤ 5	23.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine?

The IUPAC name of 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine (CID 174046727) is 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine.

What is the SMILES notation for 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine?

The canonical SMILES for 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine is CC(C)(C)c1ccc(N(c2cccc(C(C)(C)C)c2)c2ccc3c(c2)Sc2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c2sc2ccccc23)N4c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine?

The InChIKey is KCRCAKUSZNGPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H79BN4S2/c1-85(2,3)57-37-43-61(44-38-57)90(64-28-24-27-60(51-64)88(10,11)12)65-49-50-71-79(53-65)94-80-54-66(92-73-34-21-17-30-68(73)69-31-18-22-35-74(69)92)52-76-82(80)89(71)83-77(93(76)72-33-20-16-29-67(72)56-25-14-13-15-26-56)55-75(81-70-32-19-23-36-78(70)95-84(81)83)91(62-45-39-58(40-46-62)86(4,5)6)63-47-41-59(42-48-63)87(7,8)9/h13-55H,1-12H3.

What are the key properties of 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine?

24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine has a molecular weight of 1267.57 g/mol, XLogP of 23.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-N-(3-tert-butylphenyl)-12-N,12-N,24-N-tris(4-tert-butylphenyl)-18-carbazol-9-yl-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2,5,7,9,11,13,16(28),17,19,22(27),23,25-dodecaene-12,24-diamine is sourced from PubChem (CID 174046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).