11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene

C66H73BN2S — CID 174327664

About 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene

11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene (PubChem CID 174327664) has the molecular formula C66H73BN2S and a molecular weight of 937.20 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 174327664
• Molecular Formula: C66H73BN2S
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.56
• IUPAC Name: 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(-c4c5c(cc6c4CCCC6)CCCC5)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4ccccc4c32)cc1
• InChI: InChI=1S/C66H73BN2S/c1-62(2,3)43-24-26-44(27-25-43)69-56-36-42(58-46-20-14-12-18-40(46)34-41-19-13-15-21-47(41)58)35-55-59(56)67(61-60(69)48-22-16-17-23-57(48)70-61)53-38-51-52(66(10,11)33-32-65(51,8)9)39-54(53)68(55)45-28-29-49-50(37-45)64(6,7)31-30-63(49,4)5/h16-17,22-29,34-39H,12-15,18-21,30-33H2,1-11H3
• InChIKey: WUDMGERWNGLZBD-UHFFFAOYSA-N
• XLogP: 16.40
• 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	937.20
LogP ≤ 5	16.40
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 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene (CID 174327664) is 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene is CC(C)(C)c1ccc(N2c3cc(-c4c5c(cc6c4CCCC6)CCCC5)cc4c3B(c3cc5c(cc3N4c3ccc4c(c3)C(C)(C)CCC4(C)C)C(C)(C)CCC5(C)C)c3sc4ccccc4c32)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene?

The InChIKey is WUDMGERWNGLZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H73BN2S/c1-62(2,3)43-24-26-44(27-25-43)69-56-36-42(58-46-20-14-12-18-40(46)34-41-19-13-15-21-47(41)58)35-55-59(56)67(61-60(69)48-22-16-17-23-57(48)70-61)53-38-51-52(66(10,11)33-32-65(51,8)9)39-54(53)68(55)45-28-29-49-50(37-45)64(6,7)31-30-63(49,4)5/h16-17,22-29,34-39H,12-15,18-21,30-33H2,1-11H3.

What are the key properties of 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene?

11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene has a molecular weight of 937.20 g/mol, XLogP of 16.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-14-(1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)-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),4,6,8,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 174327664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).