14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C54H32N2S — CID 164829390

IUPAC14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc2c(-c3ccc4c(-c5nc6sc7ccc8ccccc8c7c6nc5-c5cccc6cc(-c7cccc8ccccc78)ccc56)cccc4c3)cccc2c1
InChIInChI=1S/C54H32N2S/c1-4-18-40-33(11-1)14-7-21-42(40)38-25-28-44-36(31-38)16-9-23-47(44)51-52(56-54-53(55-51)50-46-20-6-3-13-35(46)27-30-49(50)57-54)48-24-10-17-37-32-39(26-29-45(37)48)43-22-8-15-34-12-2-5-19-41(34)43/h1-32H
InChIKeyQQKABUYMACQYHH-UHFFFAOYSA-N
MW740.93 g/mol
LogP15.28
Rot. Bonds4

About 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 164829390) has the molecular formula C54H32N2S and a molecular weight of 740.93 g/mol. Its IUPAC name is 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID164829390
Molecular FormulaC54H32N2S
Molecular Weight740.93 g/mol
Exact Mass740.23
IUPAC Name14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILESc1ccc2c(-c3ccc4c(-c5nc6sc7ccc8ccccc8c7c6nc5-c5cccc6cc(-c7cccc8ccccc78)ccc56)cccc4c3)cccc2c1
InChIInChI=1S/C54H32N2S/c1-4-18-40-33(11-1)14-7-21-42(40)38-25-28-44-36(31-38)16-9-23-47(44)51-52(56-54-53(55-51)50-46-20-6-3-13-35(46)27-30-49(50)57-54)48-24-10-17-37-32-39(26-29-45(37)48)43-22-8-15-34-12-2-5-19-41(34)43/h1-32H
InChIKeyQQKABUYMACQYHH-UHFFFAOYSA-N
XLogP15.28
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

26-(4-phenanthren-2-ylnaphthalen-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 147403214
15-naphthalen-1-yl-13-[3-(3-phenylphenyl)phenyl]-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128911
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
2-naphthalen-1-ylanthracene
CID 2748705
5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 154600953
5-(4-phenanthren-2-ylphenyl)-[1]benzothiolo[2,3-c]isoquinoline
CID 129134327
2-benzo[g]phenanthren-3-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170132140
15-(3-chlorophenyl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 137456948
3,7,13,18-tetra(phenanthren-1-yl)-9-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15(20),16,18,21-undecaene
CID 152653815
N,N-bis(3-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 177116933

Frequently Asked Questions

What is the IUPAC name of 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 164829390) is 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is c1ccc2c(-c3ccc4c(-c5nc6sc7ccc8ccccc8c7c6nc5-c5cccc6cc(-c7cccc8ccccc78)ccc56)cccc4c3)cccc2c1.
What is the InChIKey of 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is QQKABUYMACQYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2S/c1-4-18-40-33(11-1)14-7-21-42(40)38-25-28-44-36(31-38)16-9-23-47(44)51-52(56-54-53(55-51)50-46-20-6-3-13-35(46)27-30-49(50)57-54)48-24-10-17-37-32-39(26-29-45(37)48)43-22-8-15-34-12-2-5-19-41(34)43/h1-32H.
What are the key properties of 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 740.93 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-bis(6-naphthalen-1-ylnaphthalen-1-yl)-11-thia-13,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 164829390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).