CID 174080858

C48H43BNS — CID 174080858

IUPAC—
SMILESCC1=C(/C(C)=C(\C)c2cccc([B]c3c(C)cc4c(c3-c3cccc5c3[nH]c3c6ccccc6sc53)C(C)(C)c3ccccc3-4)c2C)C=CCC1
InChIInChI=1S/C48H43BNS/c1-27-16-8-9-17-32(27)29(3)30(4)33-20-15-24-40(31(33)5)49-44-28(2)26-38-34-18-10-12-23-39(34)48(6,7)43(38)42(44)36-21-14-22-37-45(36)50-46-35-19-11-13-25-41(35)51-47(37)46/h9-15,17-26,50H,8,16H2,1-7H3/b30-29+
InChIKeyJMLMRPACIRRALK-QVIHXGFCSA-N
MW676.76 g/mol
LogP12.24
Rot. Bonds5

About CID 174080858

CID 174080858 (PubChem CID 174080858) has the molecular formula C48H43BNS and a molecular weight of 676.76 g/mol.

Molecular Properties

Compound NameCID 174080858
PubChem CID174080858
Molecular FormulaC48H43BNS
Molecular Weight676.76 g/mol
Exact Mass676.32
IUPAC Name—
SMILESCC1=C(/C(C)=C(\C)c2cccc([B]c3c(C)cc4c(c3-c3cccc5c3[nH]c3c6ccccc6sc53)C(C)(C)c3ccccc3-4)c2C)C=CCC1
InChIInChI=1S/C48H43BNS/c1-27-16-8-9-17-32(27)29(3)30(4)33-20-15-24-40(31(33)5)49-44-28(2)26-38-34-18-10-12-23-39(34)48(6,7)43(38)42(44)36-21-14-22-37-45(36)50-46-35-19-11-13-25-41(35)51-47(37)46/h9-15,17-26,50H,8,16H2,1-7H3/b30-29+
InChIKeyJMLMRPACIRRALK-QVIHXGFCSA-N
XLogP12.24
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130212036
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzothiole
CID 122427130
10,10-dimethyl-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4,6,8,12,14(22),16,18,20-decaene
CID 144803546
9,9-dimethyl-11-[(10E,12E)-12-naphthalen-2-yl-8,9-dihydrobenzo[10]annulen-5-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 163681863
9,9-dimethyl-2-[4-methyl-3-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]fluorene
CID 145212388
9,9-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704355
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)phenyl]dibenzothiophene
CID 121287741
N-(9,9-dimethyl-1-phenylfluoren-3-yl)-N-phenyldibenzothiophen-4-amine
CID 167197274
9,9-dimethyl-11-[10-(6-phenylnaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704420
10,10,12,12-tetramethyl-11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]indeno[2,1-b]fluorene
CID 161253003
4-(5,9,9-trimethylfluoren-2-yl)dibenzothiophene
CID 146397266
CID 174077116
CID 174077116

Frequently Asked Questions

What is the IUPAC name of CID 174080858?
The IUPAC name of CID 174080858 (CID 174080858) is not available.
What is the SMILES notation for CID 174080858?
The canonical SMILES for CID 174080858 is CC1=C(/C(C)=C(\C)c2cccc([B]c3c(C)cc4c(c3-c3cccc5c3[nH]c3c6ccccc6sc53)C(C)(C)c3ccccc3-4)c2C)C=CCC1.
What is the InChIKey of CID 174080858?
The InChIKey is JMLMRPACIRRALK-QVIHXGFCSA-N. The full InChI is InChI=1S/C48H43BNS/c1-27-16-8-9-17-32(27)29(3)30(4)33-20-15-24-40(31(33)5)49-44-28(2)26-38-34-18-10-12-23-39(34)48(6,7)43(38)42(44)36-21-14-22-37-45(36)50-46-35-19-11-13-25-41(35)51-47(37)46/h9-15,17-26,50H,8,16H2,1-7H3/b30-29+.
What are the key properties of CID 174080858?
CID 174080858 has a molecular weight of 676.76 g/mol, XLogP of 12.24, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080858 is sourced from PubChem (CID 174080858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).