5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C28H17NS — CID 134182644

IUPAC5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc3[nH]c4c5ccccc5c5c6ccccc6sc5c4c3c2)cc1
InChIInChI=1S/C28H17NS/c1-2-8-17(9-3-1)18-14-15-23-22(16-18)26-27(29-23)20-11-5-4-10-19(20)25-21-12-6-7-13-24(21)30-28(25)26/h1-16,29H
InChIKeyASIVRWVUSOONLB-UHFFFAOYSA-N
MW399.52 g/mol
LogP8.51
Rot. Bonds1

About 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 134182644) has the molecular formula C28H17NS and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
PubChem CID134182644
Molecular FormulaC28H17NS
Molecular Weight399.52 g/mol
Exact Mass399.11
IUPAC Name5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc3[nH]c4c5ccccc5c5c6ccccc6sc5c4c3c2)cc1
InChIInChI=1S/C28H17NS/c1-2-8-17(9-3-1)18-14-15-23-22(16-18)26-27(29-23)20-11-5-4-10-19(20)25-21-12-6-7-13-24(21)30-28(25)26/h1-16,29H
InChIKeyASIVRWVUSOONLB-UHFFFAOYSA-N
XLogP8.51
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

7,20-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 161144591
boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
CID 159474235
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
1-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-9H-carbazole
CID 142570567
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347
7-phenyl-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 144609075
22-(3,5-diphenylphenyl)-7-phenyl-18-thia-3,22-diazaoctacyclo[15.14.0.02,10.04,9.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),4(9),5,7,11,13,15,19(31),20,23,25,27,29-tetradecaene
CID 118909144
3,6-bis(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481
3-(3,5-diphenylphenyl)-6-phenyl-9H-carbazole
CID 176723947
20-(1,2-dihydroisoquinolin-5-yl)-5-fluoro-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 145442335
5-(10-phenylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426117
24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038210

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The IUPAC name of 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 134182644) is 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The canonical SMILES for 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is c1ccc(-c2ccc3[nH]c4c5ccccc5c5c6ccccc6sc5c4c3c2)cc1.
What is the InChIKey of 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
The InChIKey is ASIVRWVUSOONLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17NS/c1-2-8-17(9-3-1)18-14-15-23-22(16-18)26-27(29-23)20-11-5-4-10-19(20)25-21-12-6-7-13-24(21)30-28(25)26/h1-16,29H.
What are the key properties of 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene has a molecular weight of 399.52 g/mol, XLogP of 8.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134182644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).