CID 174018371

C49H33BN3S — CID 174018371

IUPAC—
SMILESCc1ccccc1Nc1ccc2sc3ccccc3c2c1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C49H33BN3S/c1-31-15-8-11-24-40(31)51-41-27-28-45-47(37-21-10-13-26-44(37)54-45)46(41)38-29-34(52(32-16-4-2-5-17-32)33-18-6-3-7-19-33)30-43-48(38)50-39-23-14-22-36-35-20-9-12-25-42(35)53(43)49(36)39/h2-30,51H,1H3
InChIKeyIIJPIPYAJNKGJZ-UHFFFAOYSA-N
MW706.70 g/mol
LogP12.31
Rot. Bonds6

About CID 174018371

CID 174018371 (PubChem CID 174018371) has the molecular formula C49H33BN3S and a molecular weight of 706.70 g/mol.

Molecular Properties

Compound NameCID 174018371
PubChem CID174018371
Molecular FormulaC49H33BN3S
Molecular Weight706.70 g/mol
Exact Mass706.25
IUPAC Name—
SMILESCc1ccccc1Nc1ccc2sc3ccccc3c2c1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cccc3c4ccccc4n-2c13
InChIInChI=1S/C49H33BN3S/c1-31-15-8-11-24-40(31)51-41-27-28-45-47(37-21-10-13-26-44(37)54-45)46(41)38-29-34(52(32-16-4-2-5-17-32)33-18-6-3-7-19-33)30-43-48(38)50-39-23-14-22-36-35-20-9-12-25-42(35)53(43)49(36)39/h2-30,51H,1H3
InChIKeyIIJPIPYAJNKGJZ-UHFFFAOYSA-N
XLogP12.31
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 512.31
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 174017614
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CID 174016158
32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine
CID 174015105
CID 174017618
CID 174017618
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
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N-(9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaen-6-yl)-N,9-diphenylcarbazol-3-amine
CID 162475527
[2-(1-carbazol-9-ylcarbazol-9-yl)-1-phenyldibenzothiophen-3-yl]-trimethylsilane
CID 177105302
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-(14,14-dimethyl-9-thia-14-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N,9-diphenylcarbazol-2-amine
CID 164937715
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
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Frequently Asked Questions

What is the IUPAC name of CID 174018371?
The IUPAC name of CID 174018371 (CID 174018371) is not available.
What is the SMILES notation for CID 174018371?
The canonical SMILES for CID 174018371 is Cc1ccccc1Nc1ccc2sc3ccccc3c2c1-c1cc(N(c2ccccc2)c2ccccc2)cc2c1[B]c1cccc3c4ccccc4n-2c13.
What is the InChIKey of CID 174018371?
The InChIKey is IIJPIPYAJNKGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN3S/c1-31-15-8-11-24-40(31)51-41-27-28-45-47(37-21-10-13-26-44(37)54-45)46(41)38-29-34(52(32-16-4-2-5-17-32)33-18-6-3-7-19-33)30-43-48(38)50-39-23-14-22-36-35-20-9-12-25-42(35)53(43)49(36)39/h2-30,51H,1H3.
What are the key properties of CID 174018371?
CID 174018371 has a molecular weight of 706.70 g/mol, XLogP of 12.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018371 is sourced from PubChem (CID 174018371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).