6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione

C30H20N4O2S2 — CID 146323672

IUPAC6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
SMILESCC/C=C/c1cc2nc3c4ccc5c(=O)n6c(nc7cc(/C=C/CC)sc76)c6ccc(c(=O)n3c2s1)c4c56
InChIInChI=1S/C30H20N4O2S2/c1-3-5-7-15-13-21-29(37-15)33-25(31-21)17-9-12-20-24-18(10-11-19(23(17)24)27(33)35)26-32-22-14-16(8-6-4-2)38-30(22)34(26)28(20)36/h5-14H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyNPIUWUNSMUVNIS-KQQUZDAGSA-N
MW532.65 g/mol
LogP7.31
Rot. Bonds4

About 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione

6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione (PubChem CID 146323672) has the molecular formula C30H20N4O2S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione.

Molecular Properties

Compound Name6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
PubChem CID146323672
Molecular FormulaC30H20N4O2S2
Molecular Weight532.65 g/mol
Exact Mass532.10
IUPAC Name6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
SMILESCC/C=C/c1cc2nc3c4ccc5c(=O)n6c(nc7cc(/C=C/CC)sc76)c6ccc(c(=O)n3c2s1)c4c56
InChIInChI=1S/C30H20N4O2S2/c1-3-5-7-15-13-21-29(37-15)33-25(31-21)17-9-12-20-24-18(10-11-19(23(17)24)27(33)35)26-32-22-14-16(8-6-4-2)38-30(22)34(26)28(20)36/h5-14H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyNPIUWUNSMUVNIS-KQQUZDAGSA-N
XLogP7.31
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The IUPAC name of 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione (CID 146323672) is 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione.
What is the SMILES notation for 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The canonical SMILES for 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione is CC/C=C/c1cc2nc3c4ccc5c(=O)n6c(nc7cc(/C=C/CC)sc76)c6ccc(c(=O)n3c2s1)c4c56.
What is the InChIKey of 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The InChIKey is NPIUWUNSMUVNIS-KQQUZDAGSA-N. The full InChI is InChI=1S/C30H20N4O2S2/c1-3-5-7-15-13-21-29(37-15)33-25(31-21)17-9-12-20-24-18(10-11-19(23(17)24)27(33)35)26-32-22-14-16(8-6-4-2)38-30(22)34(26)28(20)36/h5-14H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione has a molecular weight of 532.65 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,19-bis[(E)-but-1-enyl]-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione is sourced from PubChem (CID 146323672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).