15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C118H102B2N6 — CID 164733009

About 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164733009) has the molecular formula C118H102B2N6 and a molecular weight of 1625.78 g/mol. Its IUPAC name is 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164733009
• Molecular Formula: C118H102B2N6
• Molecular Weight: 1625.78 g/mol
• Exact Mass: 1624.84
• IUPAC Name: 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C118H102B2N6/c1-115(2,3)83-65-57-79(58-66-83)93-45-25-31-51-101(93)121(87-37-17-13-18-38-87)91-73-109-113-111(75-91)125(103-53-33-27-47-95(103)81-61-69-85(70-62-81)117(7,8)9)105-55-35-29-49-97(105)119(113)99-77-100-108(78-107(99)123(109)89-41-21-15-22-42-89)124(90-43-23-16-24-44-90)110-74-92(122(88-39-19-14-20-40-88)102-52-32-26-46-94(102)80-59-67-84(68-60-80)116(4,5)6)76-112-114(110)120(100)98-50-30-36-56-106(98)126(112)104-54-34-28-48-96(104)82-63-71-86(72-64-82)118(10,11)12/h13-78H,1-12H3
• InChIKey: JUZZEMUUYIQLFQ-UHFFFAOYSA-N
• XLogP: 28.65
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1625.78
LogP ≤ 5	28.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164733009) is 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2-c2ccc(C(C)(C)C)cc2)c2ccccc2B4c2cc4c(cc2N3c2ccccc2)N(c2ccccc2)c2cc(N(c3ccccc3)c3ccccc3-c3ccc(C(C)(C)C)cc3)cc3c2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is JUZZEMUUYIQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H102B2N6/c1-115(2,3)83-65-57-79(58-66-83)93-45-25-31-51-101(93)121(87-37-17-13-18-38-87)91-73-109-113-111(75-91)125(103-53-33-27-47-95(103)81-61-69-85(70-62-81)117(7,8)9)105-55-35-29-49-97(105)119(113)99-77-100-108(78-107(99)123(109)89-41-21-15-22-42-89)124(90-43-23-16-24-44-90)110-74-92(122(88-39-19-14-20-40-88)102-52-32-26-46-94(102)80-59-67-84(68-60-80)116(4,5)6)76-112-114(110)120(100)98-50-30-36-56-106(98)126(112)104-54-34-28-48-96(104)82-63-71-86(72-64-82)118(10,11)12/h13-78H,1-12H3.

What are the key properties of 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1625.78 g/mol, XLogP of 28.65, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164733009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).