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

C30H17N3S — CID 118930634

IUPAC31-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
SMILESC1=CC2=Nc3c(c4cc5ccccc5c5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1
InChIInChI=1S/C30H17N3S/c1-2-8-17-16(7-1)15-21-26-30(32-23-11-5-4-10-22(23)31-26)33-27(21)25(17)20-14-13-19-18-9-3-6-12-24(18)34-29(19)28(20)33/h1-15,22,31H
InChIKeyNFBBMDBNXVSBRI-UHFFFAOYSA-N
MW451.55 g/mol
LogP8.20
Rot. Bonds

About 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

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 (PubChem CID 118930634) has the molecular formula C30H17N3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name31-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
PubChem CID118930634
Molecular FormulaC30H17N3S
Molecular Weight451.55 g/mol
Exact Mass451.11
IUPAC Name31-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
SMILESC1=CC2=Nc3c(c4cc5ccccc5c5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1
InChIInChI=1S/C30H17N3S/c1-2-8-17-16(7-1)15-21-26-30(32-23-11-5-4-10-22(23)31-26)33-27(21)25(17)20-14-13-19-18-9-3-6-12-24(18)34-29(19)28(20)33/h1-15,22,31H
InChIKeyNFBBMDBNXVSBRI-UHFFFAOYSA-N
XLogP8.20
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=Nc3c(c4cc5ccccc5c5c6ccc7c8ccccc8sc7c6n3c45)NC2C=C1.
What is the InChIKey of 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?
The InChIKey is NFBBMDBNXVSBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N3S/c1-2-8-17-16(7-1)15-21-26-30(32-23-11-5-4-10-22(23)31-26)33-27(21)25(17)20-14-13-19-18-9-3-6-12-24(18)34-29(19)28(20)33/h1-15,22,31H.
What are the key properties of 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?
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 has a molecular weight of 451.55 g/mol, XLogP of 8.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118930634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).