CID 174018047

C60H60BN2S — CID 174018047

IUPAC—
SMILESCc1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2
InChIInChI=1S/C60H60BN2S/c1-36-30-44(43-25-22-40-18-14-15-19-42(40)54(43)62-41-23-20-39(21-24-41)38-16-12-11-13-17-38)53-51(31-36)63(50-34-48-46(32-37(50)2)57(3,4)26-28-59(48,7)8)55-45-33-47-49(35-52(45)64-56(55)61-53)60(9,10)29-27-58(47,5)6/h11-25,30-35,62H,26-29H2,1-10H3
InChIKeyHEXNSLGOMFEXJL-UHFFFAOYSA-N
MW852.03 g/mol
LogP15.89
Rot. Bonds5

About CID 174018047

CID 174018047 (PubChem CID 174018047) has the molecular formula C60H60BN2S and a molecular weight of 852.03 g/mol.

Molecular Properties

Compound NameCID 174018047
PubChem CID174018047
Molecular FormulaC60H60BN2S
Molecular Weight852.03 g/mol
Exact Mass851.46
IUPAC Name—
SMILESCc1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2
InChIInChI=1S/C60H60BN2S/c1-36-30-44(43-25-22-40-18-14-15-19-42(40)54(43)62-41-23-20-39(21-24-41)38-16-12-11-13-17-38)53-51(31-36)63(50-34-48-46(32-37(50)2)57(3,4)26-28-59(48,7)8)55-45-33-47-49(35-52(45)64-56(55)61-53)60(9,10)29-27-58(47,5)6/h11-25,30-35,62H,26-29H2,1-10H3
InChIKeyHEXNSLGOMFEXJL-UHFFFAOYSA-N
XLogP15.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.03
LogP ≤ 515.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174014741
CID 174014741
CID 174018023
CID 174018023
CID 174017613
CID 174017613
CID 174018042
CID 174018042
CID 174018022
CID 174018022
CID 174014912
CID 174014912
CID 174014927
CID 174014927
CID 174127377
CID 174127377
CID 174018061
CID 174018061
18-(2,5-diphenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(4-phenylphenyl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
CID 167372903
CID 174017976
CID 174017976
5,5,8,8,15,23,23,26,26-nonamethyl-12-(2-methyl-4-phenylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372987

Frequently Asked Questions

What is the IUPAC name of CID 174018047?
The IUPAC name of CID 174018047 (CID 174018047) is not available.
What is the SMILES notation for CID 174018047?
The canonical SMILES for CID 174018047 is Cc1cc(-c2ccc3ccccc3c2Nc2ccc(-c3ccccc3)cc2)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)[B]2.
What is the InChIKey of CID 174018047?
The InChIKey is HEXNSLGOMFEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60BN2S/c1-36-30-44(43-25-22-40-18-14-15-19-42(40)54(43)62-41-23-20-39(21-24-41)38-16-12-11-13-17-38)53-51(31-36)63(50-34-48-46(32-37(50)2)57(3,4)26-28-59(48,7)8)55-45-33-47-49(35-52(45)64-56(55)61-53)60(9,10)29-27-58(47,5)6/h11-25,30-35,62H,26-29H2,1-10H3.
What are the key properties of CID 174018047?
CID 174018047 has a molecular weight of 852.03 g/mol, XLogP of 15.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018047 is sourced from PubChem (CID 174018047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).