16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene

C71H67BN2OS — CID 168806222

About 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene

16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene (PubChem CID 168806222) has the molecular formula C71H67BN2OS and a molecular weight of 1007.21 g/mol. Its IUPAC name is 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene.

Molecular Properties

• Compound Name: 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene
• PubChem CID: 168806222
• Molecular Formula: C71H67BN2OS
• Molecular Weight: 1007.21 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1sc3c5c(ccc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C4(C)C
• InChI: InChI=1S/C71H67BN2OS/c1-40-35-57-61-58(36-40)74(55-27-20-22-43-42-21-14-19-28-59(42)75-63(43)55)56-39-53-52(69(8,9)46-23-15-16-24-47(46)70(53,10)11)38-54(56)72(61)65-62(73(57)41-29-31-45-51(37-41)67(4,5)34-33-66(45,2)3)44-30-32-50-60(64(44)76-65)71(12,13)49-26-18-17-25-48(49)68(50,6)7/h14-32,35-39H,33-34H2,1-13H3
• InChIKey: KOWLJOHWQZNKCQ-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.21
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene?

The IUPAC name of 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene (CID 168806222) is 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene.

What is the SMILES notation for 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene?

The canonical SMILES for 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc4c(cc1B3c1sc3c5c(ccc3c1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C4(C)C.

What is the InChIKey of 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene?

The InChIKey is KOWLJOHWQZNKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H67BN2OS/c1-40-35-57-61-58(36-40)74(55-27-20-22-43-42-21-14-19-28-59(42)75-63(43)55)56-39-53-52(69(8,9)46-23-15-16-24-47(46)70(53,10)11)38-54(56)72(61)65-62(73(57)41-29-31-45-51(37-41)67(4,5)34-33-66(45,2)3)44-30-32-50-60(64(44)76-65)71(12,13)49-26-18-17-25-48(49)68(50,6)7/h14-32,35-39H,33-34H2,1-13H3.

What are the key properties of 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene?

16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene has a molecular weight of 1007.21 g/mol, XLogP of 17.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-dibenzofuran-4-yl-5,5,12,12,19,28,28,35,35-nonamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-thia-16,22-diaza-1-boradecacyclo[19.18.1.02,15.04,13.06,11.017,40.023,39.024,37.027,36.029,34]tetraconta-2,4(13),6,8,10,14,17,19,21(40),23(39),24(37),25,27(36),29,31,33-hexadecaene is sourced from PubChem (CID 168806222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).