CID 174034811

C48B28O — CID 174034811

IUPAC—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c2c(oc3c([B])c4c([B])c([B])c([B])c([B])c4c([B])c32)c1[B]
InChIInChI=1S/C48B28O/c49-19-4(12-9(25(55)39(69)41(71)28(12)58)3-11-15(30(60)29(59)14(3)19)31(61)42(72)40(70)27(11)57)1-5-7(23(53)37(67)35(65)21(5)51)2(8-6(1)22(52)36(66)38(68)24(8)54)10-13-18-20(50)16-17(33(63)44(74)43(73)32(16)62)34(64)48(18)77-47(13)46(76)45(75)26(10)56
InChIKeyYXZPWRGEZJMWTP-UHFFFAOYSA-N
MW895.26 g/mol
LogP-19.93
Rot. Bonds2

About CID 174034811

CID 174034811 (PubChem CID 174034811) has the molecular formula C48B28O and a molecular weight of 895.26 g/mol.

Molecular Properties

Compound NameCID 174034811
PubChem CID174034811
Molecular FormulaC48B28O
Molecular Weight895.26 g/mol
Exact Mass900.26
IUPAC Name—
SMILES[B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c2c(oc3c([B])c4c([B])c([B])c([B])c([B])c4c([B])c32)c1[B]
InChIInChI=1S/C48B28O/c49-19-4(12-9(25(55)39(69)41(71)28(12)58)3-11-15(30(60)29(59)14(3)19)31(61)42(72)40(70)27(11)57)1-5-7(23(53)37(67)35(65)21(5)51)2(8-6(1)22(52)36(66)38(68)24(8)54)10-13-18-20(50)16-17(33(63)44(74)43(73)32(16)62)34(64)48(18)77-47(13)46(76)45(75)26(10)56
InChIKeyYXZPWRGEZJMWTP-UHFFFAOYSA-N
XLogP-19.93
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500895.26
LogP ≤ 5-19.93
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 174034811?
The IUPAC name of CID 174034811 (CID 174034811) is not available.
What is the SMILES notation for CID 174034811?
The canonical SMILES for CID 174034811 is [B]c1c([B])c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3c([B])c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4c4c([B])c([B])c([B])c([B])c34)c3c([B])c([B])c([B])c([B])c23)c2c(oc3c([B])c4c([B])c([B])c([B])c([B])c4c([B])c32)c1[B].
What is the InChIKey of CID 174034811?
The InChIKey is YXZPWRGEZJMWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48B28O/c49-19-4(12-9(25(55)39(69)41(71)28(12)58)3-11-15(30(60)29(59)14(3)19)31(61)42(72)40(70)27(11)57)1-5-7(23(53)37(67)35(65)21(5)51)2(8-6(1)22(52)36(66)38(68)24(8)54)10-13-18-20(50)16-17(33(63)44(74)43(73)32(16)62)34(64)48(18)77-47(13)46(76)45(75)26(10)56.
What are the key properties of CID 174034811?
CID 174034811 has a molecular weight of 895.26 g/mol, XLogP of -19.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174034811 is sourced from PubChem (CID 174034811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).