CID 139154286

C90H96B2N18Tl2 — CID 139154286

IUPAC—
SMILESCC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.CC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.[Tl+].[Tl+]
InChIInChI=1S/2C45H48BN9.2Tl/c2*1-43(2)28-13-25-16-40(47-22-31(25)34(43)19-28)37-7-10-53(50-37)46(54-11-8-38(51-54)41-17-26-14-29-20-35(44(29,3)4)32(26)23-48-41)55-12-9-39(52-55)42-18-27-15-30-21-36(45(30,5)6)33(27)24-49-42;;/h2*7-12,16-18,22-24,28-30,34-36H,13-15,19-21H2,1-6H3;;/q2*-1;2*+1/t2*28-,29-,30-,34-,35-,36-;;/m00../s1
InChIKeyCYRRVYPIWGXDPH-OVWZDRAFSA-N
MW1860.27 g/mol
LogP16.14
Rot. Bonds12

About CID 139154286

CID 139154286 (PubChem CID 139154286) has the molecular formula C90H96B2N18Tl2 and a molecular weight of 1860.27 g/mol.

Molecular Properties

Compound NameCID 139154286
PubChem CID139154286
Molecular FormulaC90H96B2N18Tl2
Molecular Weight1860.27 g/mol
Exact Mass1860.77
IUPAC Name—
SMILESCC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.CC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.[Tl+].[Tl+]
InChIInChI=1S/2C45H48BN9.2Tl/c2*1-43(2)28-13-25-16-40(47-22-31(25)34(43)19-28)37-7-10-53(50-37)46(54-11-8-38(51-54)41-17-26-14-29-20-35(44(29,3)4)32(26)23-48-41)55-12-9-39(52-55)42-18-27-15-30-21-36(45(30,5)6)33(27)24-49-42;;/h2*7-12,16-18,22-24,28-30,34-36H,13-15,19-21H2,1-6H3;;/q2*-1;2*+1/t2*28-,29-,30-,34-,35-,36-;;/m00../s1
InChIKeyCYRRVYPIWGXDPH-OVWZDRAFSA-N
XLogP16.14
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001860.27
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139154286?
The IUPAC name of CID 139154286 (CID 139154286) is not available.
What is the SMILES notation for CID 139154286?
The canonical SMILES for CID 139154286 is CC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.CC1(C)[C@H]2Cc3cc(-c4ccn([B-](n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n5ccc(-c6cc7c(cn6)[C@@H]6C[C@H](C7)C6(C)C)n5)n4)ncc3[C@@H]1C2.[Tl+].[Tl+].
What is the InChIKey of CID 139154286?
The InChIKey is CYRRVYPIWGXDPH-OVWZDRAFSA-N. The full InChI is InChI=1S/2C45H48BN9.2Tl/c2*1-43(2)28-13-25-16-40(47-22-31(25)34(43)19-28)37-7-10-53(50-37)46(54-11-8-38(51-54)41-17-26-14-29-20-35(44(29,3)4)32(26)23-48-41)55-12-9-39(52-55)42-18-27-15-30-21-36(45(30,5)6)33(27)24-49-42;;/h2*7-12,16-18,22-24,28-30,34-36H,13-15,19-21H2,1-6H3;;/q2*-1;2*+1/t2*28-,29-,30-,34-,35-,36-;;/m00../s1.
What are the key properties of CID 139154286?
CID 139154286 has a molecular weight of 1860.27 g/mol, XLogP of 16.14, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139154286 is sourced from PubChem (CID 139154286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).