12,13,25,26-tetrabutyl-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

C38H40N4O2S2 — CID 146323684

IUPAC12,13,25,26-tetrabutyl-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
SMILESCCCCc1c(CCCC)c2c3c(c(CCCC)c(CCCC)c4c3c1c(=O)n1c4nc3ccsc31)c(=O)n1c2nc2ccsc21
InChIInChI=1S/C38H40N4O2S2/c1-5-9-13-21-23(15-11-7-3)29-32-28(34-40-26-18-20-46-38(26)42(34)35(29)43)22(14-10-6-2)24(16-12-8-4)30-31(32)27(21)33-39-25-17-19-45-37(25)41(33)36(30)44/h17-20H,5-16H2,1-4H3
InChIKeyFJFYGRFTGJZRDR-UHFFFAOYSA-N
MW648.90 g/mol
LogP9.84
Rot. Bonds12

About 12,13,25,26-tetrabutyl-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

12,13,25,26-tetrabutyl-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 146323684) has the molecular formula C38H40N4O2S2 and a molecular weight of 648.90 g/mol. Its IUPAC name is 12,13,25,26-tetrabutyl-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 Name12,13,25,26-tetrabutyl-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 CID146323684
Molecular FormulaC38H40N4O2S2
Molecular Weight648.90 g/mol
Exact Mass648.26
IUPAC Name12,13,25,26-tetrabutyl-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
SMILESCCCCc1c(CCCC)c2c3c(c(CCCC)c(CCCC)c4c3c1c(=O)n1c4nc3ccsc31)c(=O)n1c2nc2ccsc21
InChIInChI=1S/C38H40N4O2S2/c1-5-9-13-21-23(15-11-7-3)29-32-28(34-40-26-18-20-46-38(26)42(34)35(29)43)22(14-10-6-2)24(16-12-8-4)30-31(32)27(21)33-39-25-17-19-45-37(25)41(33)36(30)44/h17-20H,5-16H2,1-4H3
InChIKeyFJFYGRFTGJZRDR-UHFFFAOYSA-N
XLogP9.84
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12,13,25,26-tetrabutyl-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 12,13,25,26-tetrabutyl-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 12,13,25,26-tetrabutyl-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 146323684) is 12,13,25,26-tetrabutyl-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 12,13,25,26-tetrabutyl-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 12,13,25,26-tetrabutyl-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 CCCCc1c(CCCC)c2c3c(c(CCCC)c(CCCC)c4c3c1c(=O)n1c4nc3ccsc31)c(=O)n1c2nc2ccsc21.
What is the InChIKey of 12,13,25,26-tetrabutyl-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 FJFYGRFTGJZRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O2S2/c1-5-9-13-21-23(15-11-7-3)29-32-28(34-40-26-18-20-46-38(26)42(34)35(29)43)22(14-10-6-2)24(16-12-8-4)30-31(32)27(21)33-39-25-17-19-45-37(25)41(33)36(30)44/h17-20H,5-16H2,1-4H3.
What are the key properties of 12,13,25,26-tetrabutyl-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?
12,13,25,26-tetrabutyl-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 648.90 g/mol, XLogP of 9.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13,25,26-tetrabutyl-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 146323684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).