14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene

C38H21N3OS — CID 118615760

IUPAC14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
SMILESC1=CC2=Nc3c(n4c5c(-c6ccc7oc8ccccc8c7c6)cccc5c5c6sc7ccccc7c6cc3c54)NC2C=C1
InChIInChI=1S/C38H21N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19,29,40H
InChIKeyPBBMLTNBUMPRDL-UHFFFAOYSA-N
MW567.67 g/mol
LogP10.61
Rot. Bonds1

About 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene

14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene (PubChem CID 118615760) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene.

Molecular Properties

Compound Name14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
PubChem CID118615760
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
SMILESC1=CC2=Nc3c(n4c5c(-c6ccc7oc8ccccc8c7c6)cccc5c5c6sc7ccccc7c6cc3c54)NC2C=C1
InChIInChI=1S/C38H21N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19,29,40H
InChIKeyPBBMLTNBUMPRDL-UHFFFAOYSA-N
XLogP10.61
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene with MolForge

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Related Compounds

14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
CID 145027901
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
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31-thia-1,3,10-triazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.024,32.025,30]tetratriaconta-2(11),3,5,7,12,14,16,18,20(34),21(33),22,24(32),25,27,29-pentadecaene
CID 118930634
7-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4(9),5,7,10,13,15,17,19,22,24,26,28-tetradecaene
CID 129092639
4-dibenzofuran-1-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2-dihydro-1,3,5-triazin-3-ium
CID 163847014
2-(35-dibenzofuran-2-yl-6,24-dithianonacyclo[19.15.0.03,19.04,16.05,13.07,12.022,34.023,31.025,30]hexatriaconta-1(36),2,4(16),5(13),7,9,11,14,17,19,21,23(31),25,27,29,32,34-heptadecaen-17-yl)dibenzofuran
CID 89416920
14-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),3,5,7,12,14,16(30),17(29),18,20(28),21,23,25-tridecaene
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CID 171407347
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CID 130265326

Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene?
The IUPAC name of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene (CID 118615760) is 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene.
What is the SMILES notation for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene?
The canonical SMILES for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene is C1=CC2=Nc3c(n4c5c(-c6ccc7oc8ccccc8c7c6)cccc5c5c6sc7ccccc7c6cc3c54)NC2C=C1.
What is the InChIKey of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene?
The InChIKey is PBBMLTNBUMPRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19,29,40H.
What are the key properties of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene?
14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene has a molecular weight of 567.67 g/mol, XLogP of 10.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene is sourced from PubChem (CID 118615760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).