14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C30H18N2OS — CID 118443231

IUPAC14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Sc1cccc3c1N2c1ccccc1N3c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C30H18N2OS/c1-5-13-26-20(8-1)21-18-19(16-17-27(21)33-26)31-22-9-2-3-10-23(22)32-24-11-4-6-14-28(24)34-29-15-7-12-25(31)30(29)32/h1-18H
InChIKeyNXAWGQLLGNLDSQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP9.30
Rot. Bonds1

About 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 118443231) has the molecular formula C30H18N2OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID118443231
Molecular FormulaC30H18N2OS
Molecular Weight454.55 g/mol
Exact Mass454.11
IUPAC Name14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESc1ccc2c(c1)Sc1cccc3c1N2c1ccccc1N3c1ccc2oc3ccccc3c2c1
InChIInChI=1S/C30H18N2OS/c1-5-13-26-20(8-1)21-18-19(16-17-27(21)33-26)31-22-9-2-3-10-23(22)32-24-11-4-6-14-28(24)34-29-15-7-12-25(31)30(29)32/h1-18H
InChIKeyNXAWGQLLGNLDSQ-UHFFFAOYSA-N
XLogP9.30
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

2-phenothiazin-10-ylxanthen-9-one
CID 130397701
14-[7-(10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)triphenylen-2-yl]-10-oxa-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 139459653
3-(9-dibenzofuran-2-ylcarbazol-3-yl)-10-(3-phenylphenyl)phenothiazine
CID 134475884
10-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenothiazine;10-[4-[4-(4,6-diphenylpyrimidin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine;10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenothiazine
CID 159949835
5-methyl-10-[16-(10-methylphenazin-5-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenazine
CID 59146950
1-chloro-7-dibenzofuran-2-yl-10-naphthalen-1-ylphenothiazine
CID 153305766
10-dibenzofuran-4-yl-3-(9-dibenzofuran-2-ylcarbazol-3-yl)phenothiazine
CID 134475813
8-naphtho[2,3-b][1]benzofuran-3-yl-15-thia-8-azapentacyclo[14.7.1.02,7.09,14.020,24]tetracosa-1(23),2,4,6,9,11,13,16,18,20(24),21-undecaene
CID 164714058
3-(4-dibenzofuran-2-ylquinolin-2-yl)-10-(4-phenylphenyl)phenothiazine
CID 147850677
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
3-dibenzofuran-2-yl-7-fluoro-10-(4-phenylphenyl)phenothiazine
CID 71003998
10-(4-dibenzofuran-2-ylnaphthalen-1-yl)-3,7-diphenylphenothiazine;10-(4-dibenzofuran-2-ylnaphthalen-1-yl)phenothiazine;10-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3-methyl-7-phenylphenothiazine;10-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-3-naphthalen-1-yl-7-phenylphenothiazine
CID 160914738

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 118443231) is 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc2c(c1)Sc1cccc3c1N2c1ccccc1N3c1ccc2oc3ccccc3c2c1.
What is the InChIKey of 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is NXAWGQLLGNLDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2OS/c1-5-13-26-20(8-1)21-18-19(16-17-27(21)33-26)31-22-9-2-3-10-23(22)32-24-11-4-6-14-28(24)34-29-15-7-12-25(31)30(29)32/h1-18H.
What are the key properties of 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 454.55 g/mol, XLogP of 9.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-8-thia-1,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 118443231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).