25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

C56H56BNS — CID 174007951

About 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (PubChem CID 174007951) has the molecular formula C56H56BNS and a molecular weight of 785.95 g/mol. Its IUPAC name is 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

Molecular Properties

• Compound Name: 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
• PubChem CID: 174007951
• Molecular Formula: C56H56BNS
• Molecular Weight: 785.95 g/mol
• Exact Mass: 785.42
• IUPAC Name: 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1ccccc1B3c1sc3cc4c(cc3c1-2)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C56H56BNS/c1-33-17-16-18-34(2)49(33)36-27-39-50-38-30-41-43(56(9,10)26-24-54(41,5)6)32-48(38)59-52(50)57-44-21-14-15-22-45(44)58(47(28-36)51(39)57)46-31-42-40(53(3,4)23-25-55(42,7)8)29-37(46)35-19-12-11-13-20-35/h11-22,27-32H,23-26H2,1-10H3
• InChIKey: ZRPAHVZIXUCDCO-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.95
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The IUPAC name of 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (CID 174007951) is 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

What is the SMILES notation for 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The canonical SMILES for 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1ccccc1B3c1sc3cc4c(cc3c1-2)C(C)(C)CCC4(C)C.

What is the InChIKey of 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The InChIKey is ZRPAHVZIXUCDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56BNS/c1-33-17-16-18-34(2)49(33)36-27-39-50-38-30-41-43(56(9,10)26-24-54(41,5)6)32-48(38)59-52(50)57-44-21-14-15-22-45(44)58(47(28-36)51(39)57)46-31-42-40(53(3,4)23-25-55(42,7)8)29-37(46)35-19-12-11-13-20-35/h11-22,27-32H,23-26H2,1-10H3.

What are the key properties of 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene has a molecular weight of 785.95 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(2,6-dimethylphenyl)-6,6,9,9-tetramethyl-22-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is sourced from PubChem (CID 174007951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).