CID 174040289

C46B28O — CID 174040289

IUPAC—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2oc3c([B])c([B])c([B])c([B])c3c2c1[B]
InChIInChI=1S/C46B28O/c47-17-3(8-9(24(54)38(68)37(67)23(8)53)10-12(17)30(60)40(70)39(69)25(10)55)1-4-6(21(51)35(65)33(63)19(4)49)2(7-5(1)20(50)34(64)36(66)22(7)52)11-26(56)28(58)14(29(59)27(11)57)13-18(48)15-16-32(62)41(71)42(72)44(74)46(16)75-45(15)43(73)31(13)61
InChIKeyGCMYRDVNRGYTKA-UHFFFAOYSA-N
MW871.24 g/mol
LogP-20.57
Rot. Bonds3

About CID 174040289

CID 174040289 (PubChem CID 174040289) has the molecular formula C46B28O and a molecular weight of 871.24 g/mol.

Molecular Properties

Compound NameCID 174040289
PubChem CID174040289
Molecular FormulaC46B28O
Molecular Weight871.24 g/mol
Exact Mass876.26
IUPAC Name—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2oc3c([B])c([B])c([B])c([B])c3c2c1[B]
InChIInChI=1S/C46B28O/c47-17-3(8-9(24(54)38(68)37(67)23(8)53)10-12(17)30(60)40(70)39(69)25(10)55)1-4-6(21(51)35(65)33(63)19(4)49)2(7-5(1)20(50)34(64)36(66)22(7)52)11-26(56)28(58)14(29(59)27(11)57)13-18(48)15-16-32(62)41(71)42(72)44(74)46(16)75-45(15)43(73)31(13)61
InChIKeyGCMYRDVNRGYTKA-UHFFFAOYSA-N
XLogP-20.57
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500871.24
LogP ≤ 5-20.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174040289?
The IUPAC name of CID 174040289 (CID 174040289) is not available.
What is the SMILES notation for CID 174040289?
The canonical SMILES for CID 174040289 is [B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c([B])c([B])c1-c1c([B])c([B])c2oc3c([B])c([B])c([B])c([B])c3c2c1[B].
What is the InChIKey of CID 174040289?
The InChIKey is GCMYRDVNRGYTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46B28O/c47-17-3(8-9(24(54)38(68)37(67)23(8)53)10-12(17)30(60)40(70)39(69)25(10)55)1-4-6(21(51)35(65)33(63)19(4)49)2(7-5(1)20(50)34(64)36(66)22(7)52)11-26(56)28(58)14(29(59)27(11)57)13-18(48)15-16-32(62)41(71)42(72)44(74)46(16)75-45(15)43(73)31(13)61.
What are the key properties of CID 174040289?
CID 174040289 has a molecular weight of 871.24 g/mol, XLogP of -20.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174040289 is sourced from PubChem (CID 174040289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).