25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C63H71BN2S — CID 167372949

About 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167372949) has the molecular formula C63H71BN2S and a molecular weight of 899.15 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167372949
• Molecular Formula: C63H71BN2S
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.54
• IUPAC Name: 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C63H71BN2S/c1-38-31-52-55-53(32-38)66(50-25-21-40(58(2,3)4)33-43(50)39-19-17-16-18-20-39)51-26-22-41(59(5,6)7)34-49(51)64(55)57-56(44-36-47-48(37-54(44)67-57)63(14,15)30-29-62(47,12)13)65(52)42-23-24-45-46(35-42)61(10,11)28-27-60(45,8)9/h16-26,31-37H,27-30H2,1-15H3
• InChIKey: HXQNQVNKGHEAFR-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	16.25
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 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167372949) is 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is HXQNQVNKGHEAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2S/c1-38-31-52-55-53(32-38)66(50-25-21-40(58(2,3)4)33-43(50)39-19-17-16-18-20-39)51-26-22-41(59(5,6)7)34-49(51)64(55)57-56(44-36-47-48(37-54(44)67-57)63(14,15)30-29-62(47,12)13)65(52)42-23-24-45-46(35-42)61(10,11)28-27-60(45,8)9/h16-26,31-37H,27-30H2,1-15H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 899.15 g/mol, XLogP of 16.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167372949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).