27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene

C57H49BN2S — CID 174123722

About 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene (PubChem CID 174123722) has the molecular formula C57H49BN2S and a molecular weight of 804.91 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene
• PubChem CID: 174123722
• Molecular Formula: C57H49BN2S
• Molecular Weight: 804.91 g/mol
• Exact Mass: 804.37
• IUPAC Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene
• SMILES: Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1sc1ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1ccccc1-2
• InChI: InChI=1S/C57H49BN2S/c1-36-17-11-12-20-42(36)38-33-47-43-21-13-15-23-50(43)60(41-28-25-39(26-29-41)56(2,3)4)58-48-31-30-45-44-22-14-16-24-52(44)61-55(45)54(48)59(51(34-38)53(47)58)49-32-27-40(57(5,6)7)35-46(49)37-18-9-8-10-19-37/h8-35H,1-7H3
• InChIKey: GUNJBMMDWUQHJX-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.91
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene (CID 174123722) is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene is Cc1ccccc1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c(ccc4c1sc1ccccc14)B3N(c1ccc(C(C)(C)C)cc1)c1ccccc1-2.

What is the InChIKey of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene?

The InChIKey is GUNJBMMDWUQHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2S/c1-36-17-11-12-20-42(36)38-33-47-43-21-13-15-23-50(43)60(41-28-25-39(26-29-41)56(2,3)4)58-48-31-30-45-44-22-14-16-24-52(44)61-55(45)54(48)59(51(34-38)53(47)58)49-32-27-40(57(5,6)7)35-46(49)37-18-9-8-10-19-37/h8-35H,1-7H3.

What are the key properties of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene?

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene has a molecular weight of 804.91 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene is sourced from PubChem (CID 174123722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).