N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine

C92H94BN3S2 — CID 174124232

About N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine

N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine (PubChem CID 174124232) has the molecular formula C92H94BN3S2 and a molecular weight of 1316.73 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine
• PubChem CID: 174124232
• Molecular Formula: C92H94BN3S2
• Molecular Weight: 1316.73 g/mol
• Exact Mass: 1315.70
• IUPAC Name: N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7cccc(-c8ccccc8)c7)c7ccc8c(c7)sc7ccccc78)cc(c54)-c4c3ccc3c4sc4cc5c(cc43)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C92H94BN3S2/c1-85(2)37-39-87(5,6)69-47-58(30-34-67(69)85)95-77-53-73-72(90(11,12)42-43-91(73,13)14)52-75(77)93-83-66(46-61(49-78(83)95)94(57-26-22-25-56(45-57)55-23-18-17-19-24-55)59-29-32-63-62-27-20-21-28-79(62)97-80(63)50-59)82-76(96(93)60-31-35-68-70(48-60)88(7,8)40-38-86(68,3)4)36-33-64-65-51-71-74(54-81(65)98-84(64)82)92(15,16)44-41-89(71,9)10/h17-36,45-54H,37-44H2,1-16H3
• InChIKey: IVOHJAYUQOQINO-UHFFFAOYSA-N
• XLogP: 25.66
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.73
LogP ≤ 5	25.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine?

The IUPAC name of N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine (CID 174124232) is N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine is CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7cccc(-c8ccccc8)c7)c7ccc8c(c7)sc7ccccc78)cc(c54)-c4c3ccc3c4sc4cc5c(cc43)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine?

The InChIKey is IVOHJAYUQOQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H94BN3S2/c1-85(2)37-39-87(5,6)69-47-58(30-34-67(69)85)95-77-53-73-72(90(11,12)42-43-91(73,13)14)52-75(77)93-83-66(46-61(49-78(83)95)94(57-26-22-25-56(45-57)55-23-18-17-19-24-55)59-29-32-63-62-27-20-21-28-79(62)97-80(63)50-59)82-76(96(93)60-31-35-68-70(48-60)88(7,8)40-38-86(68,3)4)36-33-64-65-51-71-74(54-81(65)98-84(64)82)92(15,16)44-41-89(71,9)10/h17-36,45-54H,37-44H2,1-16H3.

What are the key properties of N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine?

N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine has a molecular weight of 1316.73 g/mol, XLogP of 25.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-8,8,11,11,24,24,27,27-octamethyl-N-(3-phenylphenyl)-19,31-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-thia-19,31-diaza-20-boranonacyclo[18.15.1.02,18.03,15.05,14.07,12.021,30.023,28.032,36]hexatriaconta-1(36),2(18),3(15),5,7(12),13,16,21,23(28),29,32,34-dodecaen-34-amine is sourced from PubChem (CID 174124232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).