CID 174018290

C70H48BN2O2 — CID 174018290

IUPAC—
SMILESCC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4[B]c4c(-c6cc7c(cc6Nc6ccc(-c8ccccc8)cc6)oc6cc8ccccc8cc67)cc6c(oc7ccccc76)c43)C(C)(C)c3ccccc3-5)ccc21
InChIInChI=1S/C70H48BN2O2/c1-69(2)56-23-13-10-20-46(56)49-34-45(30-31-58(49)69)73-62-37-50-47-21-11-14-24-57(47)70(3,4)59(50)38-60(62)71-66-54(36-55-48-22-12-15-25-63(48)75-68(55)67(66)73)51-35-53-52-32-42-18-8-9-19-43(42)33-64(52)74-65(53)39-61(51)72-44-28-26-41(27-29-44)40-16-6-5-7-17-40/h5-39,72H,1-4H3
InChIKeyGSMQBQGRLUNWIC-UHFFFAOYSA-N
MW959.98 g/mol
LogP17.77
Rot. Bonds5

About CID 174018290

CID 174018290 (PubChem CID 174018290) has the molecular formula C70H48BN2O2 and a molecular weight of 959.98 g/mol.

Molecular Properties

Compound NameCID 174018290
PubChem CID174018290
Molecular FormulaC70H48BN2O2
Molecular Weight959.98 g/mol
Exact Mass959.38
IUPAC Name—
SMILESCC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4[B]c4c(-c6cc7c(cc6Nc6ccc(-c8ccccc8)cc6)oc6cc8ccccc8cc67)cc6c(oc7ccccc76)c43)C(C)(C)c3ccccc3-5)ccc21
InChIInChI=1S/C70H48BN2O2/c1-69(2)56-23-13-10-20-46(56)49-34-45(30-31-58(49)69)73-62-37-50-47-21-11-14-24-57(47)70(3,4)59(50)38-60(62)71-66-54(36-55-48-22-12-15-25-63(48)75-68(55)67(66)73)51-35-53-52-32-42-18-8-9-19-43(42)33-64(52)74-65(53)39-61(51)72-44-28-26-41(27-29-44)40-16-6-5-7-17-40/h5-39,72H,1-4H3
InChIKeyGSMQBQGRLUNWIC-UHFFFAOYSA-N
XLogP17.77
TPSA41.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.98
LogP ≤ 517.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174119886
CID 174017886
CID 174017886
CID 174018386
CID 174018386
CID 174014523
CID 174014523
CID 174133024
CID 174133024
CID 174120131
CID 174120131
CID 174018128
CID 174018128
CID 174113746
CID 174113746
CID 174016669
CID 174016669
CID 174115255
CID 174115255
CID 174018276
CID 174018276
CID 174122322
CID 174122322

Frequently Asked Questions

What is the IUPAC name of CID 174018290?
The IUPAC name of CID 174018290 (CID 174018290) is not available.
What is the SMILES notation for CID 174018290?
The canonical SMILES for CID 174018290 is CC1(C)c2ccccc2-c2cc(N3c4cc5c(cc4[B]c4c(-c6cc7c(cc6Nc6ccc(-c8ccccc8)cc6)oc6cc8ccccc8cc67)cc6c(oc7ccccc76)c43)C(C)(C)c3ccccc3-5)ccc21.
What is the InChIKey of CID 174018290?
The InChIKey is GSMQBQGRLUNWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48BN2O2/c1-69(2)56-23-13-10-20-46(56)49-34-45(30-31-58(49)69)73-62-37-50-47-21-11-14-24-57(47)70(3,4)59(50)38-60(62)71-66-54(36-55-48-22-12-15-25-63(48)75-68(55)67(66)73)51-35-53-52-32-42-18-8-9-19-43(42)33-64(52)74-65(53)39-61(51)72-44-28-26-41(27-29-44)40-16-6-5-7-17-40/h5-39,72H,1-4H3.
What are the key properties of CID 174018290?
CID 174018290 has a molecular weight of 959.98 g/mol, XLogP of 17.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018290 is sourced from PubChem (CID 174018290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).