5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

C44H28BN5 — CID 90069678

IUPAC5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6cccc(-c7cccnc7)n6)ccc5N34)n2)c1
InChIInChI=1S/C44H28BN5/c1-3-13-37-33(11-1)35-25-29(39-15-5-17-41(48-39)31-9-7-23-46-27-31)19-21-43(35)50-44-22-20-30(26-36(44)34-12-2-4-14-38(34)45(37)50)40-16-6-18-42(49-40)32-10-8-24-47-28-32/h1-28H
InChIKeyHIHZGQDYIBHXBN-UHFFFAOYSA-N
MW637.56 g/mol
LogP8.84
Rot. Bonds4

About 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene

5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (PubChem CID 90069678) has the molecular formula C44H28BN5 and a molecular weight of 637.56 g/mol. Its IUPAC name is 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.

Molecular Properties

Compound Name5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
PubChem CID90069678
Molecular FormulaC44H28BN5
Molecular Weight637.56 g/mol
Exact Mass637.24
IUPAC Name5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
SMILESc1cncc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6cccc(-c7cccnc7)n6)ccc5N34)n2)c1
InChIInChI=1S/C44H28BN5/c1-3-13-37-33(11-1)35-25-29(39-15-5-17-41(48-39)31-9-7-23-46-27-31)19-21-43(35)50-44-22-20-30(26-36(44)34-12-2-4-14-38(34)45(37)50)40-16-6-18-42(49-40)32-10-8-24-47-28-32/h1-28H
InChIKeyHIHZGQDYIBHXBN-UHFFFAOYSA-N
XLogP8.84
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.56
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The IUPAC name of 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene (CID 90069678) is 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene.
What is the SMILES notation for 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The canonical SMILES for 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is c1cncc(-c2cccc(-c3ccc4c(c3)-c3ccccc3B3c5ccccc5-c5cc(-c6cccc(-c7cccnc7)n6)ccc5N34)n2)c1.
What is the InChIKey of 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
The InChIKey is HIHZGQDYIBHXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN5/c1-3-13-37-33(11-1)35-25-29(39-15-5-17-41(48-39)31-9-7-23-46-27-31)19-21-43(35)50-44-22-20-30(26-36(44)34-12-2-4-14-38(34)45(37)50)40-16-6-18-42(49-40)32-10-8-24-47-28-32/h1-28H.
What are the key properties of 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene?
5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene has a molecular weight of 637.56 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene is sourced from PubChem (CID 90069678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).