CID 174015816

C64H50BN2O3S — CID 174015816

IUPAC—
SMILESCc1ccc(Nc2cc3sc4ccccc4c3cc2-c2cc3c(oc4ccccc43)c3c2[B]c2cc4c(cc2N3c2cc3c(cc2C)C(C)(C)CCC3(C)C)Oc2ccccc2O4)c(-c2ccccc2)c1
InChIInChI=1S/C64H50BN2O3S/c1-36-24-25-49(41(28-36)38-16-8-7-9-17-38)66-50-34-59-43(40-19-11-15-23-58(40)71-59)30-42(50)44-31-45-39-18-10-12-20-53(39)70-62(45)61-60(44)65-48-33-56-57(69-55-22-14-13-21-54(55)68-56)35-52(48)67(61)51-32-47-46(29-37(51)2)63(3,4)26-27-64(47,5)6/h7-25,28-35,66H,26-27H2,1-6H3
InChIKeyBMINDUUPRCZWNN-UHFFFAOYSA-N
MW937.99 g/mol
LogP17.33
Rot. Bonds5

About CID 174015816

CID 174015816 (PubChem CID 174015816) has the molecular formula C64H50BN2O3S and a molecular weight of 937.99 g/mol.

Molecular Properties

Compound NameCID 174015816
PubChem CID174015816
Molecular FormulaC64H50BN2O3S
Molecular Weight937.99 g/mol
Exact Mass937.36
IUPAC Name—
SMILESCc1ccc(Nc2cc3sc4ccccc4c3cc2-c2cc3c(oc4ccccc43)c3c2[B]c2cc4c(cc2N3c2cc3c(cc2C)C(C)(C)CCC3(C)C)Oc2ccccc2O4)c(-c2ccccc2)c1
InChIInChI=1S/C64H50BN2O3S/c1-36-24-25-49(41(28-36)38-16-8-7-9-17-38)66-50-34-59-43(40-19-11-15-23-58(40)71-59)30-42(50)44-31-45-39-18-10-12-20-53(39)70-62(45)61-60(44)65-48-33-56-57(69-55-22-14-13-21-54(55)68-56)35-52(48)67(61)51-32-47-46(29-37(51)2)63(3,4)26-27-64(47,5)6/h7-25,28-35,66H,26-27H2,1-6H3
InChIKeyBMINDUUPRCZWNN-UHFFFAOYSA-N
XLogP17.33
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.99
LogP ≤ 517.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 174015799
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CID 174018267
CID 174015783
CID 174015783
CID 174018386
CID 174018386
CID 174114295
CID 174114295
CID 174017234
CID 174017234
CID 174018433
CID 174018433
CID 174014741
CID 174014741
CID 174018022
CID 174018022
CID 174018042
CID 174018042
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CID 174132991

Frequently Asked Questions

What is the IUPAC name of CID 174015816?
The IUPAC name of CID 174015816 (CID 174015816) is not available.
What is the SMILES notation for CID 174015816?
The canonical SMILES for CID 174015816 is Cc1ccc(Nc2cc3sc4ccccc4c3cc2-c2cc3c(oc4ccccc43)c3c2[B]c2cc4c(cc2N3c2cc3c(cc2C)C(C)(C)CCC3(C)C)Oc2ccccc2O4)c(-c2ccccc2)c1.
What is the InChIKey of CID 174015816?
The InChIKey is BMINDUUPRCZWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50BN2O3S/c1-36-24-25-49(41(28-36)38-16-8-7-9-17-38)66-50-34-59-43(40-19-11-15-23-58(40)71-59)30-42(50)44-31-45-39-18-10-12-20-53(39)70-62(45)61-60(44)65-48-33-56-57(69-55-22-14-13-21-54(55)68-56)35-52(48)67(61)51-32-47-46(29-37(51)2)63(3,4)26-27-64(47,5)6/h7-25,28-35,66H,26-27H2,1-6H3.
What are the key properties of CID 174015816?
CID 174015816 has a molecular weight of 937.99 g/mol, XLogP of 17.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015816 is sourced from PubChem (CID 174015816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).