5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C27H17N3S — CID 122469553

IUPAC5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3
InChIInChI=1S/C27H17N3S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)31-24)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3
InChIKeySCEVFIDIGRPTDJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP7.17
Rot. Bonds1

About 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122469553) has the molecular formula C27H17N3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

Compound Name5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
PubChem CID122469553
Molecular FormulaC27H17N3S
Molecular Weight415.52 g/mol
Exact Mass415.11
IUPAC Name5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3
InChIInChI=1S/C27H17N3S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)31-24)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3
InChIKeySCEVFIDIGRPTDJ-UHFFFAOYSA-N
XLogP7.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene with MolForge

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Related Compounds

15-methyl-5-(10-phenylanthracen-9-yl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469516
15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469548
15-methyl-5-[3-(10-phenylanthracen-9-yl)phenyl]-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469538
5-benzo[h]quinolin-5-yl-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;5-fluoranthen-3-yl-15-methyl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-5-phenanthren-9-yl-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide;15-methyl-5-(4-phenanthren-9-ylphenyl)-8-phenyl-1,14-diaza-8λ5-phosphatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8-oxide
CID 159836448
5-fluoranthen-3-yl-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469178
5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627182
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215061
CID 159595496
CID 159595496
3-benzo[h]quinolin-5-yl-15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
CID 122493039
10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine
CID 159789134
10-phenyl-3-[7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[g]carbazol-8-yl]phenothiazine
CID 134432136
10-phenyl-3-[3-[7-(4-phenylquinazolin-2-yl)benzo[g]carbazol-8-yl]phenyl]phenothiazine
CID 134432147

Frequently Asked Questions

What is the IUPAC name of 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The IUPAC name of 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122469553) is 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.
What is the SMILES notation for 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The canonical SMILES for 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is Cc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3.
What is the InChIKey of 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
The InChIKey is SCEVFIDIGRPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)31-24)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3.
What are the key properties of 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?
5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 415.52 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[h]quinolin-5-yl-15-methyl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).