27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]

C72H61BN2S — CID 174140202

About 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]

27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene] (PubChem CID 174140202) has the molecular formula C72H61BN2S and a molecular weight of 997.17 g/mol. Its IUPAC name is 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]
• PubChem CID: 174140202
• Molecular Formula: C72H61BN2S
• Molecular Weight: 997.17 g/mol
• Exact Mass: 996.46
• IUPAC Name: 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3sc6cc7c(cc6c32)C(C)(C)CCC7(C)C)N2c3ccccc3C3(c6ccccc6-c6ccccc63)c3cccc-5c32)-c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C72H61BN2S/c1-8-9-22-43-35-36-59(49(39-43)44-23-11-10-12-24-44)74-61-41-58-63(47-27-15-16-29-51(47)71(58,6)7)64-48-28-21-33-55-66(48)75(60-34-20-19-32-54(60)72(55)52-30-17-13-25-45(52)46-26-14-18-31-53(46)72)73(65(61)64)68-67(74)50-40-56-57(42-62(50)76-68)70(4,5)38-37-69(56,2)3/h10-21,23-36,39-42H,8-9,22,37-38H2,1-7H3
• InChIKey: MWVDFSJMBOALEN-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.17
LogP ≤ 5	17.95
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 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]?

The IUPAC name of 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene] (CID 174140202) is 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene].

What is the SMILES notation for 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]?

The canonical SMILES for 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene] is CCCCc1ccc(N2c3cc4c(c5c3B(c3sc6cc7c(cc6c32)C(C)(C)CCC7(C)C)N2c3ccccc3C3(c6ccccc6-c6ccccc63)c3cccc-5c32)-c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]?

The InChIKey is MWVDFSJMBOALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H61BN2S/c1-8-9-22-43-35-36-59(49(39-43)44-23-11-10-12-24-44)74-61-41-58-63(47-27-15-16-29-51(47)71(58,6)7)64-48-28-21-33-55-66(48)75(60-34-20-19-32-54(60)72(55)52-30-17-13-25-45(52)46-26-14-18-31-53(46)72)73(65(61)64)68-67(74)50-40-56-57(42-62(50)76-68)70(4,5)38-37-69(56,2)3/h10-21,23-36,39-42H,8-9,22,37-38H2,1-7H3.

What are the key properties of 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene]?

27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene] has a molecular weight of 997.17 g/mol, XLogP of 17.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-butyl-2-phenylphenyl)-23,23,32,32,35,35-hexamethylspiro[39-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.017,22.028,40.029,38.031,36.014,42]dotetraconta-3,5,7,10,12,14(42),15,17,19,21,24,26(41),28(40),29,31(36),37-hexadecaene-9,9'-fluorene] is sourced from PubChem (CID 174140202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).