12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one

C29H16N2OS — CID 166768849

IUPAC12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one
SMILESO=c1c2ccccc2c2cccc3c2n1c1cccc2sc4ccc5ccccc5c4n3-c21
InChIInChI=1S/C29H16N2OS/c32-29-21-10-4-3-9-19(21)20-11-5-12-22-26(20)31(29)23-13-6-14-24-28(23)30(22)27-18-8-2-1-7-17(18)15-16-25(27)33-24/h1-16H
InChIKeySCVIXDCJPAZNOK-UHFFFAOYSA-N
MW440.53 g/mol
LogP7.36
Rot. Bonds

About 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one

12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one (PubChem CID 166768849) has the molecular formula C29H16N2OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one.

Molecular Properties

Compound Name12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one
PubChem CID166768849
Molecular FormulaC29H16N2OS
Molecular Weight440.53 g/mol
Exact Mass440.10
IUPAC Name12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one
SMILESO=c1c2ccccc2c2cccc3c2n1c1cccc2sc4ccc5ccccc5c4n3-c21
InChIInChI=1S/C29H16N2OS/c32-29-21-10-4-3-9-19(21)20-11-5-12-22-26(20)31(29)23-13-6-14-24-28(23)30(22)27-18-8-2-1-7-17(18)15-16-25(27)33-24/h1-16H
InChIKeySCVIXDCJPAZNOK-UHFFFAOYSA-N
XLogP7.36
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one with MolForge

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Related Compounds

ethane;12-thia-1-azaoctacyclo[14.10.2.02,11.03,8.04,25.013,27.020,28.021,26]octacosa-2(11),3(8),4,6,9,13(27),14,16(28),17,19,21,23,25-tridecaene
CID 156790797
9-naphthalen-1-yl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162926
(15E)-15-(1-hydroxyethylidene)-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaene-14,16-dione
CID 136756878
1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
CID 166768796
9-naphthalen-1-yl-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 118503133
9-(9,9-dimethylfluoren-4-yl)-2,9,15-triazaheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10(28),11,13,17,19,21,23(27),24-dodecaen-16-one
CID 166769086
9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465493
2,20-diazaoctacyclo[18.10.1.02,18.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),3(16),4,6,8,10,12,14,17,21,23,25,27(31),28-tetradecaen-19-one
CID 146639154
9,19-dinaphthalen-1-yl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 135163071
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
27-(10-naphthalen-2-ylanthracen-9-yl)-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139575103
[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3,5-dinaphthalen-1-ylphenyl]-triphenylsilane
CID 176724317

Frequently Asked Questions

What is the IUPAC name of 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one?
The IUPAC name of 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one (CID 166768849) is 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one.
What is the SMILES notation for 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one?
The canonical SMILES for 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one is O=c1c2ccccc2c2cccc3c2n1c1cccc2sc4ccc5ccccc5c4n3-c21.
What is the InChIKey of 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one?
The InChIKey is SCVIXDCJPAZNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2OS/c32-29-21-10-4-3-9-19(21)20-11-5-12-22-26(20)31(29)23-13-6-14-24-28(23)30(22)27-18-8-2-1-7-17(18)15-16-25(27)33-24/h1-16H.
What are the key properties of 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one?
12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one has a molecular weight of 440.53 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-thia-1,18-diazaoctacyclo[15.13.1.118,26.02,11.03,8.013,31.020,25.030,32]dotriaconta-2(11),3,5,7,9,13,15,17(31),20,22,24,26(32),27,29-tetradecaen-19-one is sourced from PubChem (CID 166768849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).