CID 153374236

C37H33BN2S2 — CID 153374236

IUPAC—
SMILESC=Cc1sc2cc(C(c3ccccc3)c3ccc(-c4ccc5ccccc5c4)cc3)ccc2c1/C=C\C.C=NN.[B]S
InChIInChI=1S/C36H28S.CH4N2.BHS/c1-3-10-32-33-22-21-31(24-35(33)37-34(32)4-2)36(27-12-6-5-7-13-27)28-18-15-26(16-19-28)30-20-17-25-11-8-9-14-29(25)23-30;1-3-2;1-2/h3-24,36H,2H2,1H3;1-2H2;2H/b10-3-;;
InChIKeyZJLPWBOSXHFTRQ-CFZKVASOSA-N
MW580.63 g/mol
LogP10.14
Rot. Bonds6

About CID 153374236

CID 153374236 (PubChem CID 153374236) has the molecular formula C37H33BN2S2 and a molecular weight of 580.63 g/mol.

Molecular Properties

Compound NameCID 153374236
PubChem CID153374236
Molecular FormulaC37H33BN2S2
Molecular Weight580.63 g/mol
Exact Mass580.22
IUPAC Name—
SMILESC=Cc1sc2cc(C(c3ccccc3)c3ccc(-c4ccc5ccccc5c4)cc3)ccc2c1/C=C\C.C=NN.[B]S
InChIInChI=1S/C36H28S.CH4N2.BHS/c1-3-10-32-33-22-21-31(24-35(33)37-34(32)4-2)36(27-12-6-5-7-13-27)28-18-15-26(16-19-28)30-20-17-25-11-8-9-14-29(25)23-30;1-3-2;1-2/h3-24,36H,2H2,1H3;1-2H2;2H/b10-3-;;
InChIKeyZJLPWBOSXHFTRQ-CFZKVASOSA-N
XLogP10.14
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 510.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 155790042
3-N-[7-[[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]-naphthalen-1-ylamino]dibenzothiophen-3-yl]-7-N-naphthalen-1-yl-3-N,7-N-diphenyldibenzothiophene-3,7-diamine
CID 167295274
2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene
CID 145452824
N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 155228112
3-[2-ethenyl-6-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-1-benzothiophen-3-yl]-2-methylbenzo[g][1]benzofuran
CID 130199000
2,3-bis(ethenyl)-6-[4-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-1-benzothiophene
CID 146588556
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
(4-naphthalen-2-ylphenyl)-phenylmethanamine
CID 142482108
9-[3-ethenyl-4-naphthalen-2-yl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 143595046
ethane;2-naphthalen-2-ylnaphthalene;bis(prop-1-ene)
CID 144938631
ethane;4-naphthalen-2-ylaniline;prop-1-ene
CID 145312998

Frequently Asked Questions

What is the IUPAC name of CID 153374236?
The IUPAC name of CID 153374236 (CID 153374236) is not available.
What is the SMILES notation for CID 153374236?
The canonical SMILES for CID 153374236 is C=Cc1sc2cc(C(c3ccccc3)c3ccc(-c4ccc5ccccc5c4)cc3)ccc2c1/C=C\C.C=NN.[B]S.
What is the InChIKey of CID 153374236?
The InChIKey is ZJLPWBOSXHFTRQ-CFZKVASOSA-N. The full InChI is InChI=1S/C36H28S.CH4N2.BHS/c1-3-10-32-33-22-21-31(24-35(33)37-34(32)4-2)36(27-12-6-5-7-13-27)28-18-15-26(16-19-28)30-20-17-25-11-8-9-14-29(25)23-30;1-3-2;1-2/h3-24,36H,2H2,1H3;1-2H2;2H/b10-3-;;.
What are the key properties of CID 153374236?
CID 153374236 has a molecular weight of 580.63 g/mol, XLogP of 10.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153374236 is sourced from PubChem (CID 153374236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).