CID 174038662

C42B24O2 — CID 174038662

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c6oc7c([B])c8c([B])c([B])c([B])c([B])c8c([B])c7c6c5[B])c5c([B])c([B])c([B])c([B])c45)c([B])c32)c1[B]
InChIInChI=1S/C42B24O2/c43-15-7(24(52)36(64)40-12(15)11-17(45)9-10(27(55)39(11)67-40)23(51)33(61)32(60)22(9)50)1-3-5(20(48)30(58)28(56)18(3)46)2(6-4(1)19(47)29(57)31(59)21(6)49)8-16(44)13-14-26(54)34(62)35(63)38(66)42(14)68-41(13)37(65)25(8)53
InChIKeyUJHBBUBEZFPJNX-UHFFFAOYSA-N
MW795.95 g/mol
LogP-16.67
Rot. Bonds2

About CID 174038662

CID 174038662 (PubChem CID 174038662) has the molecular formula C42B24O2 and a molecular weight of 795.95 g/mol.

Molecular Properties

Compound NameCID 174038662
PubChem CID174038662
Molecular FormulaC42B24O2
Molecular Weight795.95 g/mol
Exact Mass800.21
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c6oc7c([B])c8c([B])c([B])c([B])c([B])c8c([B])c7c6c5[B])c5c([B])c([B])c([B])c([B])c45)c([B])c32)c1[B]
InChIInChI=1S/C42B24O2/c43-15-7(24(52)36(64)40-12(15)11-17(45)9-10(27(55)39(11)67-40)23(51)33(61)32(60)22(9)50)1-3-5(20(48)30(58)28(56)18(3)46)2(6-4(1)19(47)29(57)31(59)21(6)49)8-16(44)13-14-26(54)34(62)35(63)38(66)42(14)68-41(13)37(65)25(8)53
InChIKeyUJHBBUBEZFPJNX-UHFFFAOYSA-N
XLogP-16.67
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500795.95
LogP ≤ 5-16.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

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CID 174034872
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CID 174029274
CID 174040289
CID 174040289
CID 174031252
CID 174031252
CID 174034811
CID 174034811
CID 174028654
CID 174028654
CID 174142699
CID 174142699
CID 174028701
CID 174028701
CID 174028657
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CID 174041638
CID 174041638

Frequently Asked Questions

What is the IUPAC name of CID 174038662?
The IUPAC name of CID 174038662 (CID 174038662) is not available.
What is the SMILES notation for CID 174038662?
The canonical SMILES for CID 174038662 is [B]c1c([B])c([B])c2c(oc3c([B])c([B])c(-c4c5c([B])c([B])c([B])c([B])c5c(-c5c([B])c([B])c6oc7c([B])c8c([B])c([B])c([B])c([B])c8c([B])c7c6c5[B])c5c([B])c([B])c([B])c([B])c45)c([B])c32)c1[B].
What is the InChIKey of CID 174038662?
The InChIKey is UJHBBUBEZFPJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42B24O2/c43-15-7(24(52)36(64)40-12(15)11-17(45)9-10(27(55)39(11)67-40)23(51)33(61)32(60)22(9)50)1-3-5(20(48)30(58)28(56)18(3)46)2(6-4(1)19(47)29(57)31(59)21(6)49)8-16(44)13-14-26(54)34(62)35(63)38(66)42(14)68-41(13)37(65)25(8)53.
What are the key properties of CID 174038662?
CID 174038662 has a molecular weight of 795.95 g/mol, XLogP of -16.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174038662 is sourced from PubChem (CID 174038662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).