15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine

C90H60B2N4O2 — CID 164732882

About 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164732882) has the molecular formula C90H60B2N4O2 and a molecular weight of 1251.12 g/mol. Its IUPAC name is 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164732882
• Molecular Formula: C90H60B2N4O2
• Molecular Weight: 1251.12 g/mol
• Exact Mass: 1250.49
• IUPAC Name: 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(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)c4c(-c6ccccc6)cccc4-c4ccccc4)cc(c32)N5c2ccccc2)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)93(65-39-17-5-18-40-65)69-55-81-87-85(57-69)97-83-53-27-25-51-75(83)91(87)77-59-78-80(60-79(77)95(81)67-43-21-7-22-44-67)96(68-45-23-8-24-46-68)82-56-70(58-86-88(82)92(78)76-52-26-28-54-84(76)98-86)94(66-41-19-6-20-42-66)90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64/h1-60H
• InChIKey: JSYVIRFKVLAHDJ-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 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164732882) is 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(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)c4c(-c6ccccc6)cccc4-c4ccccc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is JSYVIRFKVLAHDJ-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)93(65-39-17-5-18-40-65)69-55-81-87-85(57-69)97-83-53-27-25-51-75(83)91(87)77-59-78-80(60-79(77)95(81)67-43-21-7-22-44-67)96(68-45-23-8-24-46-68)82-56-70(58-86-88(82)92(78)76-52-26-28-54-84(76)98-86)94(66-41-19-6-20-42-66)90-73(63-35-13-3-14-36-63)49-30-50-74(90)64-37-15-4-16-38-64/h1-60H.

What are the key properties of 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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 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 15-N,25-N-bis(2,6-diphenylphenyl)-15-N,25-N,18,22-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(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 164732882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).