CID 174031252

C46B28O — CID 174031252

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c6c([B])c([B])c([B])c([B])c56)c5c([B])c([B])c([B])c([B])c45)c32)c1[B]
InChIInChI=1S/C46B28O/c47-17-13(27(57)28(58)15-14(17)29(59)38(68)39(69)30(15)60)11-10-9(25(55)36(66)37(67)26(10)56)7(18(48)19(11)49)1-3-5(22(52)34(64)32(62)20(3)50)2(6-4(1)21(51)33(63)35(65)23(6)53)8-12-16-31(61)40(70)42(72)44(74)46(16)75-45(12)43(73)41(71)24(8)54
InChIKeyIWUNKTPTYMFLPM-UHFFFAOYSA-N
MW871.24 g/mol
LogP-20.57
Rot. Bonds3

About CID 174031252

CID 174031252 (PubChem CID 174031252) has the molecular formula C46B28O and a molecular weight of 871.24 g/mol.

Molecular Properties

Compound NameCID 174031252
PubChem CID174031252
Molecular FormulaC46B28O
Molecular Weight871.24 g/mol
Exact Mass876.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c6c([B])c([B])c([B])c([B])c56)c5c([B])c([B])c([B])c([B])c45)c32)c1[B]
InChIInChI=1S/C46B28O/c47-17-13(27(57)28(58)15-14(17)29(59)38(68)39(69)30(15)60)11-10-9(25(55)36(66)37(67)26(10)56)7(18(48)19(11)49)1-3-5(22(52)34(64)32(62)20(3)50)2(6-4(1)21(51)33(63)35(65)23(6)53)8-12-16-31(61)40(70)42(72)44(74)46(16)75-45(12)43(73)41(71)24(8)54
InChIKeyIWUNKTPTYMFLPM-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 174031252?
The IUPAC name of CID 174031252 (CID 174031252) is not available.
What is the SMILES notation for CID 174031252?
The canonical SMILES for CID 174031252 is [B]c1c([B])c([B])c2c(oc3c([B])c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c(-c6c([B])c([B])c7c([B])c([B])c([B])c([B])c7c6[B])c6c([B])c([B])c([B])c([B])c56)c5c([B])c([B])c([B])c([B])c45)c32)c1[B].
What is the InChIKey of CID 174031252?
The InChIKey is IWUNKTPTYMFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46B28O/c47-17-13(27(57)28(58)15-14(17)29(59)38(68)39(69)30(15)60)11-10-9(25(55)36(66)37(67)26(10)56)7(18(48)19(11)49)1-3-5(22(52)34(64)32(62)20(3)50)2(6-4(1)21(51)33(63)35(65)23(6)53)8-12-16-31(61)40(70)42(72)44(74)46(16)75-45(12)43(73)41(71)24(8)54.
What are the key properties of CID 174031252?
CID 174031252 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 174031252 is sourced from PubChem (CID 174031252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).