CID 174028986

C44H7B21 — CID 174028986

IUPAC—
SMILES[B]c1c([B])c([B])c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c4c([B])c(-c5cccc6ccccc56)c([B])c([B])c34)c([B])c([B])c2c1[B]
InChIInChI=1S/C44H7B21/c45-24-11(10-7-3-5-8-4-1-2-6-9(8)10)27(48)28(49)15-13(19-26(47)21-23(34(55)32(19)53)38(59)44(65)42(63)36(21)57)17-16(29(50)39(60)40(61)30(17)51)12(14(15)24)18-25(46)20-22(33(54)31(18)52)37(58)43(64)41(62)35(20)56/h1-7H
InChIKeyDMFRSCKDHPDGCT-UHFFFAOYSA-N
MW762.59 g/mol
LogP-12.88
Rot. Bonds3

About CID 174028986

CID 174028986 (PubChem CID 174028986) has the molecular formula C44H7B21 and a molecular weight of 762.59 g/mol.

Molecular Properties

Compound NameCID 174028986
PubChem CID174028986
Molecular FormulaC44H7B21
Molecular Weight762.59 g/mol
Exact Mass766.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c4c([B])c(-c5cccc6ccccc56)c([B])c([B])c34)c([B])c([B])c2c1[B]
InChIInChI=1S/C44H7B21/c45-24-11(10-7-3-5-8-4-1-2-6-9(8)10)27(48)28(49)15-13(19-26(47)21-23(34(55)32(19)53)38(59)44(65)42(63)36(21)57)17-16(29(50)39(60)40(61)30(17)51)12(14(15)24)18-25(46)20-22(33(54)31(18)52)37(58)43(64)41(62)35(20)56/h1-7H
InChIKeyDMFRSCKDHPDGCT-UHFFFAOYSA-N
XLogP-12.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.59
LogP ≤ 5-12.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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1,9,10-trinaphthalen-1-ylanthracene
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CID 59861499
CID 174032889
CID 174032889
CID 174355153
CID 174355153
CID 174010366
CID 174010366
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418

Frequently Asked Questions

What is the IUPAC name of CID 174028986?
The IUPAC name of CID 174028986 (CID 174028986) is not available.
What is the SMILES notation for CID 174028986?
The canonical SMILES for CID 174028986 is [B]c1c([B])c([B])c2c([B])c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c5c([B])c([B])c([B])c([B])c5c4[B])c4c([B])c(-c5cccc6ccccc56)c([B])c([B])c34)c([B])c([B])c2c1[B].
What is the InChIKey of CID 174028986?
The InChIKey is DMFRSCKDHPDGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H7B21/c45-24-11(10-7-3-5-8-4-1-2-6-9(8)10)27(48)28(49)15-13(19-26(47)21-23(34(55)32(19)53)38(59)44(65)42(63)36(21)57)17-16(29(50)39(60)40(61)30(17)51)12(14(15)24)18-25(46)20-22(33(54)31(18)52)37(58)43(64)41(62)35(20)56/h1-7H.
What are the key properties of CID 174028986?
CID 174028986 has a molecular weight of 762.59 g/mol, XLogP of -12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174028986 is sourced from PubChem (CID 174028986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).