CID 174105261

C45H13B14N3S2 — CID 174105261

IUPAC—
SMILES[B]c1c([B])c([B])c2c(sc3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([B])c([B])c([B])c6sc7c([B])c([B])c([B])c([B])c7c56)n4)c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H13B14N3S2/c46-25-20-19-23(28(49)33(54)36(57)40(19)64-41(20)37(58)34(55)31(25)52)44-60-43(16-11-9-15(10-12-16)18-8-4-7-17(13-18)14-5-2-1-3-6-14)61-45(62-44)24-29(50)30(51)26(47)21-22-27(48)32(53)35(56)38(59)42(22)63-39(21)24/h1-13H
InChIKeyYDWXTBANIRTFAV-UHFFFAOYSA-N
MW811.12 g/mol
LogP-3.94
Rot. Bonds5

About CID 174105261

CID 174105261 (PubChem CID 174105261) has the molecular formula C45H13B14N3S2 and a molecular weight of 811.12 g/mol.

Molecular Properties

Compound NameCID 174105261
PubChem CID174105261
Molecular FormulaC45H13B14N3S2
Molecular Weight811.12 g/mol
Exact Mass813.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(sc3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([B])c([B])c([B])c6sc7c([B])c([B])c([B])c([B])c7c56)n4)c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C45H13B14N3S2/c46-25-20-19-23(28(49)33(54)36(57)40(19)64-41(20)37(58)34(55)31(25)52)44-60-43(16-11-9-15(10-12-16)18-8-4-7-17(13-18)14-5-2-1-3-6-14)61-45(62-44)24-29(50)30(51)26(47)21-22-27(48)32(53)35(56)38(59)42(22)63-39(21)24/h1-13H
InChIKeyYDWXTBANIRTFAV-UHFFFAOYSA-N
XLogP-3.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500811.12
LogP ≤ 5-3.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 174105261?
The IUPAC name of CID 174105261 (CID 174105261) is not available.
What is the SMILES notation for CID 174105261?
The canonical SMILES for CID 174105261 is [B]c1c([B])c([B])c2c(sc3c(-c4nc(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)nc(-c5c([B])c([B])c([B])c6sc7c([B])c([B])c([B])c([B])c7c56)n4)c([B])c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174105261?
The InChIKey is YDWXTBANIRTFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H13B14N3S2/c46-25-20-19-23(28(49)33(54)36(57)40(19)64-41(20)37(58)34(55)31(25)52)44-60-43(16-11-9-15(10-12-16)18-8-4-7-17(13-18)14-5-2-1-3-6-14)61-45(62-44)24-29(50)30(51)26(47)21-22-27(48)32(53)35(56)38(59)42(22)63-39(21)24/h1-13H.
What are the key properties of CID 174105261?
CID 174105261 has a molecular weight of 811.12 g/mol, XLogP of -3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174105261 is sourced from PubChem (CID 174105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).