CID 174015783

C65H60BN2OS — CID 174015783

IUPAC—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c1cc1c(sc4ccccc41)c3-c1c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c1oc1ccccc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H60BN2OS/c1-38-33-47-49(65(8,9)32-31-63(47,4)5)37-52(38)68-53-34-40(39-17-11-10-12-18-39)23-27-50(53)66-59-54(68)36-45-43-20-14-16-22-56(43)70-61(45)58(59)57-51(28-25-44-42-19-13-15-21-55(42)69-60(44)57)67-41-24-26-46-48(35-41)64(6,7)30-29-62(46,2)3/h10-28,33-37,67H,29-32H2,1-9H3
InChIKeyJOSQSEGEWRLHBU-UHFFFAOYSA-N
MW928.09 g/mol
LogP17.48
Rot. Bonds5

About CID 174015783

CID 174015783 (PubChem CID 174015783) has the molecular formula C65H60BN2OS and a molecular weight of 928.09 g/mol.

Molecular Properties

Compound NameCID 174015783
PubChem CID174015783
Molecular FormulaC65H60BN2OS
Molecular Weight928.09 g/mol
Exact Mass927.45
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c1cc1c(sc4ccccc41)c3-c1c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c1oc1ccccc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H60BN2OS/c1-38-33-47-49(65(8,9)32-31-63(47,4)5)37-52(38)68-53-34-40(39-17-11-10-12-18-39)23-27-50(53)66-59-54(68)36-45-43-20-14-16-22-56(43)70-61(45)58(59)57-51(28-25-44-42-19-13-15-21-55(42)69-60(44)57)67-41-24-26-46-48(35-41)64(6,7)30-29-62(46,2)3/h10-28,33-37,67H,29-32H2,1-9H3
InChIKeyJOSQSEGEWRLHBU-UHFFFAOYSA-N
XLogP17.48
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 517.48
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 174017078
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CID 174014927
CID 174015478
CID 174015478
CID 174132991
CID 174132991
CID 174133044
CID 174133044
CID 174152046
CID 174152046
CID 174014741
CID 174014741
CID 174016334
CID 174016334
CID 174017613
CID 174017613
CID 174015799
CID 174015799
CID 174017234
CID 174017234
CID 174018023
CID 174018023

Frequently Asked Questions

What is the IUPAC name of CID 174015783?
The IUPAC name of CID 174015783 (CID 174015783) is not available.
What is the SMILES notation for CID 174015783?
The canonical SMILES for CID 174015783 is Cc1cc2c(cc1N1c3cc(-c4ccccc4)ccc3[B]c3c1cc1c(sc4ccccc41)c3-c1c(Nc3ccc4c(c3)C(C)(C)CCC4(C)C)ccc3c1oc1ccccc13)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174015783?
The InChIKey is JOSQSEGEWRLHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN2OS/c1-38-33-47-49(65(8,9)32-31-63(47,4)5)37-52(38)68-53-34-40(39-17-11-10-12-18-39)23-27-50(53)66-59-54(68)36-45-43-20-14-16-22-56(43)70-61(45)58(59)57-51(28-25-44-42-19-13-15-21-55(42)69-60(44)57)67-41-24-26-46-48(35-41)64(6,7)30-29-62(46,2)3/h10-28,33-37,67H,29-32H2,1-9H3.
What are the key properties of CID 174015783?
CID 174015783 has a molecular weight of 928.09 g/mol, XLogP of 17.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174015783 is sourced from PubChem (CID 174015783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).