12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C114H70B2N6S4 — CID 164932199

About 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164932199) has the molecular formula C114H70B2N6S4 and a molecular weight of 1673.75 g/mol. Its IUPAC name is 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164932199
• Molecular Formula: C114H70B2N6S4
• Molecular Weight: 1673.75 g/mol
• Exact Mass: 1672.47
• IUPAC Name: 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5c3sc3ccccc35)cc3c2B4c2ccccc2N3c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C114H70B2N6S4/c1-6-33-71(34-7-1)78-47-28-48-79(72-35-8-2-9-36-72)113(78)118(74-39-12-4-13-40-74)77-67-97-111-99(68-77)121(92-55-31-63-106-109(92)83-45-18-26-60-103(83)124-106)89-52-22-20-50-85(89)115(111)87-69-88-96(70-95(87)119(97)75-41-14-5-15-42-75)122(93-56-32-64-107-110(93)84-46-19-27-61-104(84)125-107)100-66-76(117(73-37-10-3-11-38-73)94-57-29-49-81-80-43-16-24-58-101(80)126-114(81)94)65-98-112(100)116(88)86-51-21-23-53-90(86)120(98)91-54-30-62-105-108(91)82-44-17-25-59-102(82)123-105/h1-70H
• InChIKey: VYGDFCAMDCQHMD-UHFFFAOYSA-N
• XLogP: 29.60
• TPSA: 19.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1673.75
LogP ≤ 5	29.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164932199) is 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2cccc5sc6ccccc6c25)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2cccc3sc5ccccc5c23)c2cc(N(c3ccccc3)c3cccc5c3sc3ccccc35)cc3c2B4c2ccccc2N3c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is VYGDFCAMDCQHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H70B2N6S4/c1-6-33-71(34-7-1)78-47-28-48-79(72-35-8-2-9-36-72)113(78)118(74-39-12-4-13-40-74)77-67-97-111-99(68-77)121(92-55-31-63-106-109(92)83-45-18-26-60-103(83)124-106)89-52-22-20-50-85(89)115(111)87-69-88-96(70-95(87)119(97)75-41-14-5-15-42-75)122(93-56-32-64-107-110(93)84-46-19-27-61-104(84)125-107)100-66-76(117(73-37-10-3-11-38-73)94-57-29-49-81-80-43-16-24-58-101(80)126-114(81)94)65-98-112(100)116(88)86-51-21-23-53-90(86)120(98)91-54-30-62-105-108(91)82-44-17-25-59-102(82)123-105/h1-70H.

What are the key properties of 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1673.75 g/mol, XLogP of 29.60, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164932199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).