7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene

C61H75BN2S — CID 167385112

About 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene

7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene (PubChem CID 167385112) has the molecular formula C61H75BN2S and a molecular weight of 879.16 g/mol. Its IUPAC name is 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene.

Molecular Properties

• Compound Name: 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene
• PubChem CID: 167385112
• Molecular Formula: C61H75BN2S
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.57
• IUPAC Name: 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2sc3ccc(C(C)(C)C)cc3c21
• InChI: InChI=1S/C61H75BN2S/c1-36-31-37(55(2,3)4)19-25-46(36)64-48-34-39(57(8,9)10)33-47-51(48)62(54-52(64)41-32-38(56(5,6)7)20-26-49(41)65-54)45-24-23-43-50(61(17,18)30-29-59(43,13)14)53(45)63(47)40-21-22-42-44(35-40)60(15,16)28-27-58(42,11)12/h19-26,31-35H,27-30H2,1-18H3
• InChIKey: DTNMFVLBQSGUDT-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	15.88
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 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The IUPAC name of 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene (CID 167385112) is 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene.

What is the SMILES notation for 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The canonical SMILES for 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene is Cc1cc(C(C)(C)C)ccc1N1c2cc(C(C)(C)C)cc3c2B(c2ccc4c(c2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2sc3ccc(C(C)(C)C)cc3c21.

What is the InChIKey of 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

The InChIKey is DTNMFVLBQSGUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75BN2S/c1-36-31-37(55(2,3)4)19-25-46(36)64-48-34-39(57(8,9)10)33-47-51(48)62(54-52(64)41-32-38(56(5,6)7)20-26-49(41)65-54)45-24-23-43-50(61(17,18)30-29-59(43,13)14)53(45)63(47)40-21-22-42-44(35-40)60(15,16)28-27-58(42,11)12/h19-26,31-35H,27-30H2,1-18H3.

What are the key properties of 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene?

7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene has a molecular weight of 879.16 g/mol, XLogP of 15.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14-ditert-butyl-11-(4-tert-butyl-2-methylphenyl)-20,20,23,23-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.019,24]octacosa-2(10),4(9),5,7,12,14,16(28),18(27),19(24),25-decaene is sourced from PubChem (CID 167385112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).