4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C30H25N5OS — CID 15309709

IUPAC4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCN(CC)c1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5OS/c1-3-34(4-2)30-31-26-24-23(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)32-33-28(24)37-27(26)29(36)35(30)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyJNISNQAPNZMMIA-UHFFFAOYSA-N
MW503.63 g/mol
LogP6.57
Rot. Bonds6

About 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 15309709) has the molecular formula C30H25N5OS and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID15309709
Molecular FormulaC30H25N5OS
Molecular Weight503.63 g/mol
Exact Mass503.18
IUPAC Name4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCCN(CC)c1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(=O)n1-c1ccccc1
InChIInChI=1S/C30H25N5OS/c1-3-34(4-2)30-31-26-24-23(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)32-33-28(24)37-27(26)29(36)35(30)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3
InChIKeyJNISNQAPNZMMIA-UHFFFAOYSA-N
XLogP6.57
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
CID 11294402
5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309716
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 44604731
6-(4-chlorophenyl)-5-(diethylamino)-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 11632614
12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
CID 101110536
3-(3-chlorophenyl)-2-(diethylamino)quinazolin-4-one
CID 10758630
5-[(4-chlorophenyl)methyl]-2-(diethylamino)-3-phenylpyrimidin-4-one
CID 102458543
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
CID 10621778
11-(4-methylphenyl)-4-methylsulfanyl-5,13-diphenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10624953
ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
CID 6406848

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 15309709) is 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CCN(CC)c1nc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c32)c(=O)n1-c1ccccc1.
What is the InChIKey of 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is JNISNQAPNZMMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5OS/c1-3-34(4-2)30-31-26-24-23(20-14-8-5-9-15-20)25(21-16-10-6-11-17-21)32-33-28(24)37-27(26)29(36)35(30)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3.
What are the key properties of 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 503.63 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 15309709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).