CID 174018042

C60H58BN2OS — CID 174018042

IUPAC—
SMILESCc1cc(-c2c(Nc3cccc4sc5ccccc5c34)ccc3ccccc23)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2
InChIInChI=1S/C60H58BN2OS/c1-34-28-40(52-37-17-12-11-16-36(37)22-23-46(52)62-45-19-15-21-51-53(45)38-18-13-14-20-50(38)65-51)54-48(29-34)63(47-32-43-41(30-35(47)2)57(3,4)24-26-59(43,7)8)55-39-31-42-44(33-49(39)64-56(55)61-54)60(9,10)27-25-58(42,5)6/h11-23,28-33,62H,24-27H2,1-10H3
InChIKeyPUASTLOXEZOZJS-UHFFFAOYSA-N
MW866.02 g/mol
LogP16.12
Rot. Bonds4

About CID 174018042

CID 174018042 (PubChem CID 174018042) has the molecular formula C60H58BN2OS and a molecular weight of 866.02 g/mol.

Molecular Properties

Compound NameCID 174018042
PubChem CID174018042
Molecular FormulaC60H58BN2OS
Molecular Weight866.02 g/mol
Exact Mass865.44
IUPAC Name—
SMILESCc1cc(-c2c(Nc3cccc4sc5ccccc5c34)ccc3ccccc23)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2
InChIInChI=1S/C60H58BN2OS/c1-34-28-40(52-37-17-12-11-16-36(37)22-23-46(52)62-45-19-15-21-51-53(45)38-18-13-14-20-50(38)65-51)54-48(29-34)63(47-32-43-41(30-35(47)2)57(3,4)24-26-59(43,7)8)55-39-31-42-44(33-49(39)64-56(55)61-54)60(9,10)27-25-58(42,5)6/h11-23,28-33,62H,24-27H2,1-10H3
InChIKeyPUASTLOXEZOZJS-UHFFFAOYSA-N
XLogP16.12
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 516.12
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

CID 174018022
CID 174018022
CID 174018267
CID 174018267
CID 174018023
CID 174018023
CID 174017766
CID 174017766
CID 174018047
CID 174018047
CID 174015478
CID 174015478
CID 174152065
CID 174152065
CID 174017976
CID 174017976
CID 174017234
CID 174017234
CID 174015816
CID 174015816
CID 174017878
CID 174017878
7,7,10,10,18-pentamethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-27-oxa-3-thia-15,35-diaza-1-boradecacyclo[18.15.1.121,25.02,14.04,13.06,11.016,36.026,34.028,33.035,37]heptatriaconta-2(14),4,6(11),12,16,18,20(36),21,23,25(37),26(34),28,30,32-tetradecaene
CID 174015786

Frequently Asked Questions

What is the IUPAC name of CID 174018042?
The IUPAC name of CID 174018042 (CID 174018042) is not available.
What is the SMILES notation for CID 174018042?
The canonical SMILES for CID 174018042 is Cc1cc(-c2c(Nc3cccc4sc5ccccc5c34)ccc3ccccc23)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(oc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2.
What is the InChIKey of CID 174018042?
The InChIKey is PUASTLOXEZOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58BN2OS/c1-34-28-40(52-37-17-12-11-16-36(37)22-23-46(52)62-45-19-15-21-51-53(45)38-18-13-14-20-50(38)65-51)54-48(29-34)63(47-32-43-41(30-35(47)2)57(3,4)24-26-59(43,7)8)55-39-31-42-44(33-49(39)64-56(55)61-54)60(9,10)27-25-58(42,5)6/h11-23,28-33,62H,24-27H2,1-10H3.
What are the key properties of CID 174018042?
CID 174018042 has a molecular weight of 866.02 g/mol, XLogP of 16.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018042 is sourced from PubChem (CID 174018042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).