12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C72H71BN2S — CID 167372655

About 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 167372655) has the molecular formula C72H71BN2S and a molecular weight of 1007.25 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 167372655
• Molecular Formula: C72H71BN2S
• Molecular Weight: 1007.25 g/mol
• Exact Mass: 1006.54
• IUPAC Name: 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C72H71BN2S/c1-44-37-61-64-62(38-44)75(49-31-32-51-50-25-19-20-26-53(50)72(54(51)39-49,46-21-15-13-16-22-46)47-23-17-14-18-24-47)65-52-40-55-58(71(11,12)36-33-68(55,5)6)43-63(52)76-66(65)73(64)59-41-56-57(70(9,10)35-34-69(56,7)8)42-60(59)74(61)48-29-27-45(28-30-48)67(2,3)4/h13-32,37-43H,33-36H2,1-12H3
• InChIKey: ZRPOGSNSJRIGIV-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.25
LogP ≤ 5	17.65
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 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 167372655) is 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is ZRPOGSNSJRIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H71BN2S/c1-44-37-61-64-62(38-44)75(49-31-32-51-50-25-19-20-26-53(50)72(54(51)39-49,46-21-15-13-16-22-46)47-23-17-14-18-24-47)65-52-40-55-58(71(11,12)36-33-68(55,5)6)43-63(52)76-66(65)73(64)59-41-56-57(70(9,10)35-34-69(56,7)8)42-60(59)74(61)48-29-27-45(28-30-48)67(2,3)4/h13-32,37-43H,33-36H2,1-12H3.

What are the key properties of 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 1007.25 g/mol, XLogP of 17.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-18-(9,9-diphenylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).