25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C90H60B2N4O2 — CID 164733027

About 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164733027) has the molecular formula C90H60B2N4O2 and a molecular weight of 1251.12 g/mol. Its IUPAC name is 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164733027
• Molecular Formula: C90H60B2N4O2
• Molecular Weight: 1251.12 g/mol
• Exact Mass: 1250.49
• IUPAC Name: 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C90H60B2N4O2/c1-9-31-61(32-10-1)71-47-29-48-72(62-33-11-2-12-34-62)89(71)94(67-43-21-7-22-44-67)70-56-81-87-86(58-70)98-83-53-27-25-51-75(83)91(87)77-59-78-80(60-79(77)95(81)68-45-23-8-24-46-68)96(90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64)82-55-69(57-85-88(82)92(78)76-52-26-28-54-84(76)97-85)93(65-39-17-5-18-40-65)66-41-19-6-20-42-66/h1-60H
• InChIKey: ZWUIRKJJXKKZSJ-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.12
LogP ≤ 5	20.10
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 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164733027) is 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is ZWUIRKJJXKKZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60B2N4O2/c1-9-31-61(32-10-1)71-47-29-48-72(62-33-11-2-12-34-62)89(71)94(67-43-21-7-22-44-67)70-56-81-87-86(58-70)98-83-53-27-25-51-75(83)91(87)77-59-78-80(60-79(77)95(81)68-45-23-8-24-46-68)96(90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64)82-55-69(57-85-88(82)92(78)76-52-26-28-54-84(76)97-85)93(65-39-17-5-18-40-65)66-41-19-6-20-42-66/h1-60H.

What are the key properties of 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1251.12 g/mol, XLogP of 20.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N,18-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,22-tetraphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164733027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).