CID 174122878

C60H48BN2S3 — CID 174122878

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)sc2ccccc26)sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-27-43-41-25-44-45(60(6,7)23-22-59(44,4)5)29-53(41)66-52(43)28-38(47)36-20-21-37-39-24-40-34-12-8-10-14-50(34)64-54(40)30-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)35-13-9-11-15-51(35)65-55/h8-21,24-31,62H,22-23H2,1-7H3
InChIKeyDKGQXBQLPAZHCI-UHFFFAOYSA-N
MW904.07 g/mol
LogP16.91
Rot. Bonds3

About CID 174122878

CID 174122878 (PubChem CID 174122878) has the molecular formula C60H48BN2S3 and a molecular weight of 904.07 g/mol.

Molecular Properties

Compound NameCID 174122878
PubChem CID174122878
Molecular FormulaC60H48BN2S3
Molecular Weight904.07 g/mol
Exact Mass903.31
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)sc2ccccc26)sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-27-43-41-25-44-45(60(6,7)23-22-59(44,4)5)29-53(41)66-52(43)28-38(47)36-20-21-37-39-24-40-34-12-8-10-14-50(34)64-54(40)30-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)35-13-9-11-15-51(35)65-55/h8-21,24-31,62H,22-23H2,1-7H3
InChIKeyDKGQXBQLPAZHCI-UHFFFAOYSA-N
XLogP16.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.07
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174123049
CID 174123049
CID 174122733
CID 174122733
CID 174122063
CID 174122063
CID 174121923
CID 174121923
CID 174122738
CID 174122738
CID 174123052
CID 174123052
CID 174121897
CID 174121897
CID 174123026
CID 174123026
CID 174122499
CID 174122499
CID 174122322
CID 174122322
CID 174122030
CID 174122030
CID 174122955
CID 174122955

Frequently Asked Questions

What is the IUPAC name of CID 174122878?
The IUPAC name of CID 174122878 (CID 174122878) is not available.
What is the SMILES notation for CID 174122878?
The canonical SMILES for CID 174122878 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6c(cc5n5c4c2[B]c2cc4c(cc2-5)sc2ccccc24)sc2ccccc26)sc2cc4c(cc23)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of CID 174122878?
The InChIKey is DKGQXBQLPAZHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-27-43-41-25-44-45(60(6,7)23-22-59(44,4)5)29-53(41)66-52(43)28-38(47)36-20-21-37-39-24-40-34-12-8-10-14-50(34)64-54(40)30-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)35-13-9-11-15-51(35)65-55/h8-21,24-31,62H,22-23H2,1-7H3.
What are the key properties of CID 174122878?
CID 174122878 has a molecular weight of 904.07 g/mol, XLogP of 16.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122878 is sourced from PubChem (CID 174122878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).