CID 174034872

C48B30O — CID 174034872

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c([B])c7c([B])c([B])c([B])c([B])c7c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c1[B]
InChIInChI=1S/C48B30O/c49-17-7(18(50)10(13-29(61)42(74)45(77)43(75)30(13)62)19(51)9(17)12-27(59)40(72)44(76)41(73)28(12)60)1-3-5(24(56)36(68)34(66)22(3)54)2(6-4(1)23(55)35(67)37(69)25(6)57)8-20(52)16-15-21(53)11-14(31(63)39(71)38(70)26(11)58)33(65)47(15)79-48(16)46(78)32(8)64
InChIKeyGXRNWGNMWCJPAB-UHFFFAOYSA-N
MW916.89 g/mol
LogP-22.47
Rot. Bonds4

About CID 174034872

CID 174034872 (PubChem CID 174034872) has the molecular formula C48B30O and a molecular weight of 916.89 g/mol.

Molecular Properties

Compound NameCID 174034872
PubChem CID174034872
Molecular FormulaC48B30O
Molecular Weight916.89 g/mol
Exact Mass922.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2c([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c([B])c7c([B])c([B])c([B])c([B])c7c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c1[B]
InChIInChI=1S/C48B30O/c49-17-7(18(50)10(13-29(61)42(74)45(77)43(75)30(13)62)19(51)9(17)12-27(59)40(72)44(76)41(73)28(12)60)1-3-5(24(56)36(68)34(66)22(3)54)2(6-4(1)23(55)35(67)37(69)25(6)57)8-20(52)16-15-21(53)11-14(31(63)39(71)38(70)26(11)58)33(65)47(15)79-48(16)46(78)32(8)64
InChIKeyGXRNWGNMWCJPAB-UHFFFAOYSA-N
XLogP-22.47
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.89
LogP ≤ 5-22.47
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 174034872?
The IUPAC name of CID 174034872 (CID 174034872) is not available.
What is the SMILES notation for CID 174034872?
The canonical SMILES for CID 174034872 is [B]c1c([B])c([B])c(-c2c([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5oc6c([B])c7c([B])c([B])c([B])c([B])c7c([B])c6c5c4[B])c4c([B])c([B])c([B])c([B])c34)c2[B])c([B])c1[B].
What is the InChIKey of CID 174034872?
The InChIKey is GXRNWGNMWCJPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48B30O/c49-17-7(18(50)10(13-29(61)42(74)45(77)43(75)30(13)62)19(51)9(17)12-27(59)40(72)44(76)41(73)28(12)60)1-3-5(24(56)36(68)34(66)22(3)54)2(6-4(1)23(55)35(67)37(69)25(6)57)8-20(52)16-15-21(53)11-14(31(63)39(71)38(70)26(11)58)33(65)47(15)79-48(16)46(78)32(8)64.
What are the key properties of CID 174034872?
CID 174034872 has a molecular weight of 916.89 g/mol, XLogP of -22.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034872 is sourced from PubChem (CID 174034872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).