7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

C63H71BN2S — CID 164931284

About 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 164931284) has the molecular formula C63H71BN2S and a molecular weight of 899.15 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 164931284
• Molecular Formula: C63H71BN2S
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.54
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H71BN2S/c1-38-31-52-55-53(32-38)66(50-36-47-45(60(8,9)27-29-62(47,12)13)34-43(50)39-19-17-16-18-20-39)51-37-48-46(61(10,11)28-30-63(48,14)15)35-49(51)64(55)57-56(44-33-41(59(5,6)7)23-26-54(44)67-57)65(52)42-24-21-40(22-25-42)58(2,3)4/h16-26,31-37H,27-30H2,1-15H3
• InChIKey: TZGDIJPCDLQMKS-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 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene (CID 164931284) is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

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

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-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 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 164931284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).