7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2,4,6-trimethylphenyl)-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

C66H77BN2S — CID 167373037

About 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 167373037) has the molecular formula C66H77BN2S and a molecular weight of 941.23 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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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: 167373037
• Molecular Formula: C66H77BN2S
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.59
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2,4,6-trimethylphenyl)-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: Cc1cc(C)c(-c2cc3c(cc2N2c4cc5c(cc4B4c6sc7ccc(C(C)(C)C)cc7c6N(c6ccc(C(C)(C)C)cc6)c6cc(C)cc2c64)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)c(C)c1
• InChI: InChI=1S/C66H77BN2S/c1-38-29-40(3)57(41(4)30-38)45-34-47-49(65(15,16)27-25-63(47,11)12)36-52(45)69-53-37-50-48(64(13,14)26-28-66(50,17)18)35-51(53)67-58-54(31-39(2)32-55(58)69)68(44-22-19-42(20-23-44)61(5,6)7)59-46-33-43(62(8,9)10)21-24-56(46)70-60(59)67/h19-24,29-37H,25-28H2,1-18H3
• InChIKey: FPTCAPQQPFVNIK-UHFFFAOYSA-N
• XLogP: 17.18
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	17.18
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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 167373037) is 7-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-[5,5,8,8-tetramethyl-3-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 Cc1cc(C)c(-c2cc3c(cc2N2c4cc5c(cc4B4c6sc7ccc(C(C)(C)C)cc7c6N(c6ccc(C(C)(C)C)cc6)c6cc(C)cc2c64)C(C)(C)CCC5(C)C)C(C)(C)CCC3(C)C)c(C)c1.

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-(2,4,6-trimethylphenyl)-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 FPTCAPQQPFVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77BN2S/c1-38-29-40(3)57(41(4)30-38)45-34-47-49(65(15,16)27-25-63(47,11)12)36-52(45)69-53-37-50-48(64(13,14)26-28-66(50,17)18)35-51(53)67-58-54(31-39(2)32-55(58)69)68(44-22-19-42(20-23-44)61(5,6)7)59-46-33-43(62(8,9)10)21-24-56(46)70-60(59)67/h19-24,29-37H,25-28H2,1-18H3.

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-(2,4,6-trimethylphenyl)-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-(2,4,6-trimethylphenyl)-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 941.23 g/mol, XLogP of 17.18, 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-(2,4,6-trimethylphenyl)-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 167373037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).