CID 122498145

C51H31NS — CID 122498145

IUPAC—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc32)c2ccccc21
InChIInChI=1S/C51H31NS/c1-4-16-39-35(13-1)36-14-2-5-17-40(36)50(39)42-19-7-9-21-44(42)51(45-22-10-8-20-43(45)50)41-18-6-3-15-37(41)38-30-29-34(31-46(38)51)32-25-27-33(28-26-32)49-52-47-23-11-12-24-48(47)53-49/h1-31H
InChIKeyYQACDUGVFZLFCX-UHFFFAOYSA-N
MW689.88 g/mol
LogP12.67
Rot. Bonds2

About CID 122498145

CID 122498145 (PubChem CID 122498145) has the molecular formula C51H31NS and a molecular weight of 689.88 g/mol.

Molecular Properties

Compound NameCID 122498145
PubChem CID122498145
Molecular FormulaC51H31NS
Molecular Weight689.88 g/mol
Exact Mass689.22
IUPAC Name—
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc32)c2ccccc21
InChIInChI=1S/C51H31NS/c1-4-16-39-35(13-1)36-14-2-5-17-40(36)50(39)42-19-7-9-21-44(42)51(45-22-10-8-20-43(45)50)41-18-6-3-15-37(41)38-30-29-34(31-46(38)51)32-25-27-33(28-26-32)49-52-47-23-11-12-24-48(47)53-49/h1-31H
InChIKeyYQACDUGVFZLFCX-UHFFFAOYSA-N
XLogP12.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(1,3-benzothiazol-2-yl)-5-[4-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164783470
2-[3-(1,3-benzothiazol-2-yl)-5-spiro[benzo[b]fluorene-11,9'-thioxanthene]-2-ylphenyl]-1,3-benzothiazole
CID 164783916
6-methyl-2-[3-(6-methyl-1,3-benzothiazol-2-yl)-5-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzothiazole
CID 165061992
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
N-[4-(1,3-benzothiazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 166918119
2-[3-(1,3-benzothiazol-2-yl)-5-[3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3-(1,3-benzothiazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3-benzothiazole
CID 164986680
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)phenyl]-1,3-benzothiazole
CID 164783626
2-(3,5-dimethyl-4-spiro[fluorene-9,11'-hexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaene]-3'-ylphenyl)-1,3-benzothiazole
CID 166026047
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846

Frequently Asked Questions

What is the IUPAC name of CID 122498145?
The IUPAC name of CID 122498145 (CID 122498145) is not available.
What is the SMILES notation for CID 122498145?
The canonical SMILES for CID 122498145 is c1ccc2c(c1)-c1ccccc1C21c2ccccc2C2(c3ccccc3-c3ccc(-c4ccc(-c5nc6ccccc6s5)cc4)cc32)c2ccccc21.
What is the InChIKey of CID 122498145?
The InChIKey is YQACDUGVFZLFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NS/c1-4-16-39-35(13-1)36-14-2-5-17-40(36)50(39)42-19-7-9-21-44(42)51(45-22-10-8-20-43(45)50)41-18-6-3-15-37(41)38-30-29-34(31-46(38)51)32-25-27-33(28-26-32)49-52-47-23-11-12-24-48(47)53-49/h1-31H.
What are the key properties of CID 122498145?
CID 122498145 has a molecular weight of 689.88 g/mol, XLogP of 12.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122498145 is sourced from PubChem (CID 122498145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).