CID 174034814

C48B28O — CID 174034814

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

About CID 174034814

CID 174034814 (PubChem CID 174034814) has the molecular formula C48B28O and a molecular weight of 895.26 g/mol.

Molecular Properties

Compound NameCID 174034814
PubChem CID174034814
Molecular FormulaC48B28O
Molecular Weight895.26 g/mol
Exact Mass900.26
IUPAC Name—
SMILES[B]c1c(-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)c([B])c2c(oc3c([B])c4c([B])c([B])c([B])c([B])c4c([B])c32)c1[B]
InChIInChI=1S/C48B28O/c49-19-4(11-9(26(56)40(70)42(72)28(11)58)3-10-14(30(60)29(59)12(3)19)31(61)43(73)41(71)27(10)57)1-5-7(24(54)38(68)36(66)22(5)52)2(8-6(1)23(53)37(67)39(69)25(8)55)13-20(50)18-17-21(51)15-16(33(63)45(75)44(74)32(15)62)35(65)47(17)77-48(18)46(76)34(13)64
InChIKeyKFBKBFSWSFKCRU-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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Related Compounds

CID 174034947
CID 174034947
CID 174034811
CID 174034811
CID 174040289
CID 174040289
CID 174038662
CID 174038662
CID 174034872
CID 174034872
CID 174029274
CID 174029274
CID 174031252
CID 174031252
CID 174028654
CID 174028654
CID 174028701
CID 174028701
CID 174142699
CID 174142699
CID 174028657
CID 174028657
CID 174075097
CID 174075097

Frequently Asked Questions

What is the IUPAC name of CID 174034814?
The IUPAC name of CID 174034814 (CID 174034814) is not available.
What is the SMILES notation for CID 174034814?
The canonical SMILES for CID 174034814 is [B]c1c(-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)c([B])c2c(oc3c([B])c4c([B])c([B])c([B])c([B])c4c([B])c32)c1[B].
What is the InChIKey of CID 174034814?
The InChIKey is KFBKBFSWSFKCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48B28O/c49-19-4(11-9(26(56)40(70)42(72)28(11)58)3-10-14(30(60)29(59)12(3)19)31(61)43(73)41(71)27(10)57)1-5-7(24(54)38(68)36(66)22(5)52)2(8-6(1)23(53)37(67)39(69)25(8)55)13-20(50)18-17-21(51)15-16(33(63)45(75)44(74)32(15)62)35(65)47(17)77-48(18)46(76)34(13)64.
What are the key properties of CID 174034814?
CID 174034814 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 174034814 is sourced from PubChem (CID 174034814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).