24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C108H124B2N4S2 — CID 174044511

About 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 174044511) has the molecular formula C108H124B2N4S2 and a molecular weight of 1563.97 g/mol. Its IUPAC name is 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 174044511
• Molecular Formula: C108H124B2N4S2
• Molecular Weight: 1563.97 g/mol
• Exact Mass: 1562.95
• IUPAC Name: 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)CCC5(C)CCC(C)(C)c7cc8c9c(sc8cc75)B5c7ccc(C(C)(C)C)cc7N(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7cc(C)cc(c75)N9c5ccc(C(C)(C)C)cc5)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c(C)c1
• InChI: InChI=1S/C108H124B2N4S2/c1-63-29-42-84(66(4)49-63)114-86-58-70(101(11,12)13)35-41-83(86)110-94-89(52-65(3)53-90(94)114)113(95-76-59-78-80(61-91(76)115-98(95)110)106(24,25)44-43-105(78,22)23)74-38-32-68(33-39-74)104(20,21)45-47-108(28)48-46-107(26,27)79-60-77-92(62-81(79)108)116-97-96(77)112(73-36-30-67(31-37-73)99(5,6)7)88-51-64(2)50-87-93(88)109(97)82-40-34-69(100(8,9)10)57-85(82)111(87)75-55-71(102(14,15)16)54-72(56-75)103(17,18)19/h29-42,49-62H,43-48H2,1-28H3
• InChIKey: IJYDTURIFZPNSI-UHFFFAOYSA-N
• XLogP: 27.44
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1563.97
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 174044511) is 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)CCC5(C)CCC(C)(C)c7cc8c9c(sc8cc75)B5c7ccc(C(C)(C)C)cc7N(c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7cc(C)cc(c75)N9c5ccc(C(C)(C)C)cc5)cc4)c4cc(C)cc2c43)C(C)(C)CCC6(C)C)c(C)c1.

What is the InChIKey of 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is IJYDTURIFZPNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H124B2N4S2/c1-63-29-42-84(66(4)49-63)114-86-58-70(101(11,12)13)35-41-83(86)110-94-89(52-65(3)53-90(94)114)113(95-76-59-78-80(61-91(76)115-98(95)110)106(24,25)44-43-105(78,22)23)74-38-32-68(33-39-74)104(20,21)45-47-108(28)48-46-107(26,27)79-60-77-92(62-81(79)108)116-97-96(77)112(73-36-30-67(31-37-73)99(5,6)7)88-51-64(2)50-87-93(88)109(97)82-40-34-69(100(8,9)10)57-85(82)111(87)75-55-71(102(14,15)16)54-72(56-75)103(17,18)19/h29-42,49-62H,43-48H2,1-28H3.

What are the key properties of 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 1563.97 g/mol, XLogP of 27.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-7-[3-[4-[24-tert-butyl-21-(2,4-dimethylphenyl)-7,7,10,10,18-pentamethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-15-yl]phenyl]-3-methylbutyl]-15-(4-tert-butylphenyl)-21-(3,5-ditert-butylphenyl)-7,10,10,18-tetramethyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 174044511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).