CID 174097443

C51H16B14N4OS — CID 174097443

IUPAC—
SMILES[B]c1c(-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c([B])c2sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c3c2c1[B]
InChIInChI=1S/C51H16B14N4OS/c52-30-25(19-12-14-23-22(15-19)21-13-11-20(16-24(21)70-23)51-67-49(17-7-3-1-4-8-17)66-50(68-51)18-9-5-2-6-10-18)35(57)47-28(33(30)55)29-34(56)40(62)46(43(65)48(29)71-47)69-44-26(31(53)36(58)38(60)41(44)63)27-32(54)37(59)39(61)42(64)45(27)69/h1-16H
InChIKeyHUMZPAKCWQKDBG-UHFFFAOYSA-N
MW884.15 g/mol
LogP-2.98
Rot. Bonds5

About CID 174097443

CID 174097443 (PubChem CID 174097443) has the molecular formula C51H16B14N4OS and a molecular weight of 884.15 g/mol.

Molecular Properties

Compound NameCID 174097443
PubChem CID174097443
Molecular FormulaC51H16B14N4OS
Molecular Weight884.15 g/mol
Exact Mass886.23
IUPAC Name—
SMILES[B]c1c(-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c([B])c2sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c3c2c1[B]
InChIInChI=1S/C51H16B14N4OS/c52-30-25(19-12-14-23-22(15-19)21-13-11-20(16-24(21)70-23)51-67-49(17-7-3-1-4-8-17)66-50(68-51)18-9-5-2-6-10-18)35(57)47-28(33(30)55)29-34(56)40(62)46(43(65)48(29)71-47)69-44-26(31(53)36(58)38(60)41(44)63)27-32(54)37(59)39(61)42(64)45(27)69/h1-16H
InChIKeyHUMZPAKCWQKDBG-UHFFFAOYSA-N
XLogP-2.98
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500884.15
LogP ≤ 5-2.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174101919
CID 174045536
CID 174045536
CID 171620024
CID 171620024
CID 174103613
CID 174103613
CID 174073493
CID 174073493
CID 174045483
CID 174045483
CID 174103835
CID 174103835
CID 174073680
CID 174073680
CID 174072955
CID 174072955
CID 176917239
CID 176917239
CID 174134276
CID 174134276
2-[7-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170364883

Frequently Asked Questions

What is the IUPAC name of CID 174097443?
The IUPAC name of CID 174097443 (CID 174097443) is not available.
What is the SMILES notation for CID 174097443?
The canonical SMILES for CID 174097443 is [B]c1c(-c2ccc3oc4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4c3c2)c([B])c2sc3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c3c2c1[B].
What is the InChIKey of CID 174097443?
The InChIKey is HUMZPAKCWQKDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H16B14N4OS/c52-30-25(19-12-14-23-22(15-19)21-13-11-20(16-24(21)70-23)51-67-49(17-7-3-1-4-8-17)66-50(68-51)18-9-5-2-6-10-18)35(57)47-28(33(30)55)29-34(56)40(62)46(43(65)48(29)71-47)69-44-26(31(53)36(58)38(60)41(44)63)27-32(54)37(59)39(61)42(64)45(27)69/h1-16H.
What are the key properties of CID 174097443?
CID 174097443 has a molecular weight of 884.15 g/mol, XLogP of -2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174097443 is sourced from PubChem (CID 174097443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).