CID 174018064

C61H42BN2S2 — CID 174018064

IUPAC—
SMILESCc1cc(C)c(-c2cc(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)c3c(c2)N(c2ccc4c(c2)sc2ccccc24)c2cc4sc5ccccc5c4cc2[B]3)c(C)c1
InChIInChI=1S/C61H42BN2S2/c1-36-29-37(2)59(38(3)30-36)42-31-50(60-45-16-8-7-15-41(45)23-28-52(60)63-43-24-21-40(22-25-43)39-13-5-4-6-14-39)61-54(32-42)64(44-26-27-48-46-17-9-11-19-55(46)65-57(48)33-44)53-35-58-49(34-51(53)62-61)47-18-10-12-20-56(47)66-58/h4-35,63H,1-3H3
InChIKeyMJFDXTQABKAIBV-UHFFFAOYSA-N
MW877.97 g/mol
LogP16.68
Rot. Bonds6

About CID 174018064

CID 174018064 (PubChem CID 174018064) has the molecular formula C61H42BN2S2 and a molecular weight of 877.97 g/mol.

Molecular Properties

Compound NameCID 174018064
PubChem CID174018064
Molecular FormulaC61H42BN2S2
Molecular Weight877.97 g/mol
Exact Mass877.29
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)c3c(c2)N(c2ccc4c(c2)sc2ccccc24)c2cc4sc5ccccc5c4cc2[B]3)c(C)c1
InChIInChI=1S/C61H42BN2S2/c1-36-29-37(2)59(38(3)30-36)42-31-50(60-45-16-8-7-15-41(45)23-28-52(60)63-43-24-21-40(22-25-43)39-13-5-4-6-14-39)61-54(32-42)64(44-26-27-48-46-17-9-11-19-55(46)65-57(48)33-44)53-35-58-49(34-51(53)62-61)47-18-10-12-20-56(47)66-58/h4-35,63H,1-3H3
InChIKeyMJFDXTQABKAIBV-UHFFFAOYSA-N
XLogP16.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.97
LogP ≤ 516.68
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 174018061
CID 174018061
CID 174017886
CID 174017886
CID 174017976
CID 174017976
CID 174151191
CID 174151191
CID 174015478
CID 174015478
CID 174016268
CID 174016268
CID 174014459
CID 174014459
CID 174132991
CID 174132991
CID 174018023
CID 174018023
1,1'-biphenyl;4-naphthalen-2-yl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 142405945
CID 174127386
CID 174127386
CID 174018022
CID 174018022

Frequently Asked Questions

What is the IUPAC name of CID 174018064?
The IUPAC name of CID 174018064 (CID 174018064) is not available.
What is the SMILES notation for CID 174018064?
The canonical SMILES for CID 174018064 is Cc1cc(C)c(-c2cc(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)c3c(c2)N(c2ccc4c(c2)sc2ccccc24)c2cc4sc5ccccc5c4cc2[B]3)c(C)c1.
What is the InChIKey of CID 174018064?
The InChIKey is MJFDXTQABKAIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BN2S2/c1-36-29-37(2)59(38(3)30-36)42-31-50(60-45-16-8-7-15-41(45)23-28-52(60)63-43-24-21-40(22-25-43)39-13-5-4-6-14-39)61-54(32-42)64(44-26-27-48-46-17-9-11-19-55(46)65-57(48)33-44)53-35-58-49(34-51(53)62-61)47-18-10-12-20-56(47)66-58/h4-35,63H,1-3H3.
What are the key properties of CID 174018064?
CID 174018064 has a molecular weight of 877.97 g/mol, XLogP of 16.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018064 is sourced from PubChem (CID 174018064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).