7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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

C81H82BN3S — CID 164931201

About 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 164931201) has the molecular formula C81H82BN3S and a molecular weight of 1140.45 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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: 164931201
• Molecular Formula: C81H82BN3S
• Molecular Weight: 1140.45 g/mol
• Exact Mass: 1139.63
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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: CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5ccccc54)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1
• InChI: InChI=1S/C81H82BN3S/c1-75(2,3)51-33-36-55(37-34-51)85-70-48-57(84-66-31-23-21-29-60(66)81(52-25-17-15-18-26-52,53-27-19-16-20-28-53)61-30-22-24-32-67(61)84)47-69-72(70)82(74-73(85)58-45-54(76(4,5)6)35-40-71(58)86-74)65-49-63-64(80(13,14)44-43-79(63,11)12)50-68(65)83(69)56-38-39-59-62(46-56)78(9,10)42-41-77(59,7)8/h15-40,45-50H,41-44H2,1-14H3
• InChIKey: RXHFFOZQCYQSNY-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.45
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 164931201) is 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5ccccc54)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4ccc(C(C)(C)C)cc4c32)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 RXHFFOZQCYQSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H82BN3S/c1-75(2,3)51-33-36-55(37-34-51)85-70-48-57(84-66-31-23-21-29-60(66)81(52-25-17-15-18-26-52,53-27-19-16-20-28-53)61-30-22-24-32-67(61)84)47-69-72(70)82(74-73(85)58-45-54(76(4,5)6)35-40-71(58)86-74)65-49-63-64(80(13,14)44-43-79(63,11)12)50-68(65)83(69)56-38-39-59-62(46-56)78(9,10)42-41-77(59,7)8/h15-40,45-50H,41-44H2,1-14H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 1140.45 g/mol, XLogP of 20.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-14-(9,9-diphenylacridin-10-yl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-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 164931201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).