CID 174028657

C48HB29O — CID 174028657

IUPAC—
SMILES[B]c1cc(-c2c([B])c([B])c([B])c([B])c2[B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c23)c1[B]
InChIInChI=1S/C48HB29O/c49-3-1-2(4-22(53)37(68)45(76)38(69)23(4)54)19(50)11(20(3)51)5-7-9(26(57)41(72)39(70)24(7)55)6(10-8(5)25(56)40(71)42(73)27(10)58)12-28(59)30(61)14(31(62)29(12)60)13-21(52)17-18-35(66)32(63)15-16(36(67)44(75)43(74)33(15)64)47(18)78-48(17)46(77)34(13)65/h1H
InChIKeyRMKYKUPQFUCUED-UHFFFAOYSA-N
MW907.08 g/mol
LogP-21.27
Rot. Bonds4

About CID 174028657

CID 174028657 (PubChem CID 174028657) has the molecular formula C48HB29O and a molecular weight of 907.08 g/mol.

Molecular Properties

Compound NameCID 174028657
PubChem CID174028657
Molecular FormulaC48HB29O
Molecular Weight907.08 g/mol
Exact Mass912.27
IUPAC Name—
SMILES[B]c1cc(-c2c([B])c([B])c([B])c([B])c2[B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c23)c1[B]
InChIInChI=1S/C48HB29O/c49-3-1-2(4-22(53)37(68)45(76)38(69)23(4)54)19(50)11(20(3)51)5-7-9(26(57)41(72)39(70)24(7)55)6(10-8(5)25(56)40(71)42(73)27(10)58)12-28(59)30(61)14(31(62)29(12)60)13-21(52)17-18-35(66)32(63)15-16(36(67)44(75)43(74)33(15)64)47(18)78-48(17)46(77)34(13)65/h1H
InChIKeyRMKYKUPQFUCUED-UHFFFAOYSA-N
XLogP-21.27
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500907.08
LogP ≤ 5-21.27
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 174028657?
The IUPAC name of CID 174028657 (CID 174028657) is not available.
What is the SMILES notation for CID 174028657?
The canonical SMILES for CID 174028657 is [B]c1cc(-c2c([B])c([B])c([B])c([B])c2[B])c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c([B])c(-c4c([B])c([B])c5oc6c7c([B])c([B])c([B])c([B])c7c([B])c([B])c6c5c4[B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c23)c1[B].
What is the InChIKey of CID 174028657?
The InChIKey is RMKYKUPQFUCUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48HB29O/c49-3-1-2(4-22(53)37(68)45(76)38(69)23(4)54)19(50)11(20(3)51)5-7-9(26(57)41(72)39(70)24(7)55)6(10-8(5)25(56)40(71)42(73)27(10)58)12-28(59)30(61)14(31(62)29(12)60)13-21(52)17-18-35(66)32(63)15-16(36(67)44(75)43(74)33(15)64)47(18)78-48(17)46(77)34(13)65/h1H.
What are the key properties of CID 174028657?
CID 174028657 has a molecular weight of 907.08 g/mol, XLogP of -21.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028657 is sourced from PubChem (CID 174028657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).