CID 174075066

C54H14B18 — CID 174075066

IUPAC—
SMILES[B]c1c([B])c2c([B])c([B])c3c([B])c([B])c(-c4cc(-c5ccccc5)c(-c5cccc6ccccc56)c(-c5c([B])c([B])c6c([B])c([B])c7c([B])c([B])c([B])c8c([B])c([B])c5c6c78)c4)c4c([B])c([B])c(c1[B])c2c34
InChIInChI=1S/C54H14B18/c55-37-22(29-25-27-33(43(61)39(29)57)49(67)53(71)51(69)35(27)47(65)45(63)31(25)41(37)59)17-13-20(16-7-2-1-3-8-16)23(19-12-6-10-15-9-4-5-11-18(15)19)21(14-17)24-30-26-28-34(44(62)40(30)58)50(68)54(72)52(70)36(28)48(66)46(64)32(26)42(60)38(24)56/h1-14H
InChIKeyUEGXZOUTQXYPLW-UHFFFAOYSA-N
MW857.32 g/mol
LogP-6.41
Rot. Bonds4

About CID 174075066

CID 174075066 (PubChem CID 174075066) has the molecular formula C54H14B18 and a molecular weight of 857.32 g/mol.

Molecular Properties

Compound NameCID 174075066
PubChem CID174075066
Molecular FormulaC54H14B18
Molecular Weight857.32 g/mol
Exact Mass860.28
IUPAC Name—
SMILES[B]c1c([B])c2c([B])c([B])c3c([B])c([B])c(-c4cc(-c5ccccc5)c(-c5cccc6ccccc56)c(-c5c([B])c([B])c6c([B])c([B])c7c([B])c([B])c([B])c8c([B])c([B])c5c6c78)c4)c4c([B])c([B])c(c1[B])c2c34
InChIInChI=1S/C54H14B18/c55-37-22(29-25-27-33(43(61)39(29)57)49(67)53(71)51(69)35(27)47(65)45(63)31(25)41(37)59)17-13-20(16-7-2-1-3-8-16)23(19-12-6-10-15-9-4-5-11-18(15)19)21(14-17)24-30-26-28-34(44(62)40(30)58)50(68)54(72)52(70)36(28)48(66)46(64)32(26)42(60)38(24)56/h1-14H
InChIKeyUEGXZOUTQXYPLW-UHFFFAOYSA-N
XLogP-6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500857.32
LogP ≤ 5-6.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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1,2-dinaphthalen-1-yl-3-phenyltriphenylene
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CID 58875728
CID 168993874
CID 168993874
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CID 59398966

Frequently Asked Questions

What is the IUPAC name of CID 174075066?
The IUPAC name of CID 174075066 (CID 174075066) is not available.
What is the SMILES notation for CID 174075066?
The canonical SMILES for CID 174075066 is [B]c1c([B])c2c([B])c([B])c3c([B])c([B])c(-c4cc(-c5ccccc5)c(-c5cccc6ccccc56)c(-c5c([B])c([B])c6c([B])c([B])c7c([B])c([B])c([B])c8c([B])c([B])c5c6c78)c4)c4c([B])c([B])c(c1[B])c2c34.
What is the InChIKey of CID 174075066?
The InChIKey is UEGXZOUTQXYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H14B18/c55-37-22(29-25-27-33(43(61)39(29)57)49(67)53(71)51(69)35(27)47(65)45(63)31(25)41(37)59)17-13-20(16-7-2-1-3-8-16)23(19-12-6-10-15-9-4-5-11-18(15)19)21(14-17)24-30-26-28-34(44(62)40(30)58)50(68)54(72)52(70)36(28)48(66)46(64)32(26)42(60)38(24)56/h1-14H.
What are the key properties of CID 174075066?
CID 174075066 has a molecular weight of 857.32 g/mol, XLogP of -6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174075066 is sourced from PubChem (CID 174075066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).