CID 174073098

C45H14B15N3O — CID 174073098

IUPAC—
SMILES[B]c1c([B])c(-c2c([B])c([B])c(-c3c([B])c([B])c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c([B])c1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C45H14B15N3O/c46-26-19(27(47)29(49)21(28(26)48)22-32(52)33(53)23-24-34(54)38(58)39(59)40(60)42(24)64-41(23)37(22)57)20-30(50)35(55)25(36(56)31(20)51)45-62-43(17-9-5-2-6-10-17)61-44(63-45)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H
InChIKeyOWEWVONZRLUFBA-UHFFFAOYSA-N
MW774.81 g/mol
LogP-6.32
Rot. Bonds6

About CID 174073098

CID 174073098 (PubChem CID 174073098) has the molecular formula C45H14B15N3O and a molecular weight of 774.81 g/mol.

Molecular Properties

Compound NameCID 174073098
PubChem CID174073098
Molecular FormulaC45H14B15N3O
Molecular Weight774.81 g/mol
Exact Mass777.25
IUPAC Name—
SMILES[B]c1c([B])c(-c2c([B])c([B])c(-c3c([B])c([B])c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c([B])c1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C45H14B15N3O/c46-26-19(27(47)29(49)21(28(26)48)22-32(52)33(53)23-24-34(54)38(58)39(59)40(60)42(24)64-41(23)37(22)57)20-30(50)35(55)25(36(56)31(20)51)45-62-43(17-9-5-2-6-10-17)61-44(63-45)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H
InChIKeyOWEWVONZRLUFBA-UHFFFAOYSA-N
XLogP-6.32
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.81
LogP ≤ 5-6.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174073264
CID 174073264
CID 174072754
CID 174072754
CID 174073256
CID 174073256
CID 174072808
CID 174072808
CID 174072775
CID 174072775
CID 174072998
CID 174072998
CID 174112354
CID 174112354
CID 174134417
CID 174134417
CID 174134250
CID 174134250
CID 174133972
CID 174133972
CID 174072821
CID 174072821
CID 174072903
CID 174072903

Frequently Asked Questions

What is the IUPAC name of CID 174073098?
The IUPAC name of CID 174073098 (CID 174073098) is not available.
What is the SMILES notation for CID 174073098?
The canonical SMILES for CID 174073098 is [B]c1c([B])c(-c2c([B])c([B])c(-c3c([B])c([B])c4c(oc5c([B])c([B])c([B])c([B])c54)c3[B])c([B])c2[B])c([B])c([B])c1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of CID 174073098?
The InChIKey is OWEWVONZRLUFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H14B15N3O/c46-26-19(27(47)29(49)21(28(26)48)22-32(52)33(53)23-24-34(54)38(58)39(59)40(60)42(24)64-41(23)37(22)57)20-30(50)35(55)25(36(56)31(20)51)45-62-43(17-9-5-2-6-10-17)61-44(63-45)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H.
What are the key properties of CID 174073098?
CID 174073098 has a molecular weight of 774.81 g/mol, XLogP of -6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073098 is sourced from PubChem (CID 174073098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).