(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene

C28H26N2S — CID 122205076

IUPAC(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene
SMILESCn1c2c(c3ccccc31)CC/C=C/CCc1c(n(C)c3ccccc13)-c1ccc-2s1
InChIInChI=1S/C28H26N2S/c1-29-23-15-9-7-11-19(23)21-13-5-3-4-6-14-22-20-12-8-10-16-24(20)30(2)28(22)26-18-17-25(31-26)27(21)29/h3-4,7-12,15-18H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyUEXJNZMWTFONNC-ONEGZZNKSA-N
MW422.60 g/mol
LogP7.50
Rot. Bonds

About (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene

(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene (PubChem CID 122205076) has the molecular formula C28H26N2S and a molecular weight of 422.60 g/mol. Its IUPAC name is (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene.

Molecular Properties

Compound Name(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene
PubChem CID122205076
Molecular FormulaC28H26N2S
Molecular Weight422.60 g/mol
Exact Mass422.18
IUPAC Name(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene
SMILESCn1c2c(c3ccccc31)CC/C=C/CCc1c(n(C)c3ccccc13)-c1ccc-2s1
InChIInChI=1S/C28H26N2S/c1-29-23-15-9-7-11-19(23)21-13-5-3-4-6-14-22-20-12-8-10-16-24(20)30(2)28(22)26-18-17-25(31-26)27(21)29/h3-4,7-12,15-18H,5-6,13-14H2,1-2H3/b4-3+
InChIKeyUEXJNZMWTFONNC-ONEGZZNKSA-N
XLogP7.50
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene with MolForge

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Related Compounds

(13E)-3,24-dimethyl-3,24,30-triazahexacyclo[24.3.1.02,10.04,9.017,25.018,23]triaconta-1(30),2(10),4,6,8,13,17(25),18,20,22,26,28-dodecaene
CID 177470984
(13E)-3,24-dimethyl-3,24,35,38-tetrazaoctacyclo[24.8.4.02,10.04,9.017,25.018,23.029,37.032,36]octatriaconta-1(35),2(10),4,6,8,13,17(25),18,20,22,26(38),27,29(37),30,32(36),33-hexadecaene
CID 132543118
11,12-dimethyl-7,8-dihydroindolo[2,3-a]carbazole
CID 163716451
4-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]indole
CID 82411813
2,9-dimethyl-3,4-dihydrocarbazole
CID 149373411
2-(1,3-dimethylindol-2-yl)-1,3-dimethylindole
CID 12742686
17-methyl-17-azatetracyclo[8.7.0.02,8.011,16]heptadeca-1(10),2,7,11,13,15-hexaene
CID 166798198
9-methyl-3-[5-[7-[5-(9-methylcarbazol-3-yl)thiophen-2-yl]dibenzothiophen-3-yl]thiophen-2-yl]carbazole
CID 134392036
dimethyl 9-methyl-3,4-dihydrocarbazole-1,2-dicarboxylate
CID 18366732
4-methyl-2,3-dihydrothieno[3,2-b]indole
CID 86126267
ethane;bis(9-methylcarbazole)
CID 159710949
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261

Frequently Asked Questions

What is the IUPAC name of (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene?
The IUPAC name of (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene (CID 122205076) is (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene.
What is the SMILES notation for (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene?
The canonical SMILES for (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene is Cn1c2c(c3ccccc31)CC/C=C/CCc1c(n(C)c3ccccc13)-c1ccc-2s1.
What is the InChIKey of (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene?
The InChIKey is UEXJNZMWTFONNC-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H26N2S/c1-29-23-15-9-7-11-19(23)21-13-5-3-4-6-14-22-20-12-8-10-16-24(20)30(2)28(22)26-18-17-25(31-26)27(21)29/h3-4,7-12,15-18H,5-6,13-14H2,1-2H3/b4-3+.
What are the key properties of (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene?
(13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene has a molecular weight of 422.60 g/mol, XLogP of 7.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-3,24-dimethyl-29-thia-3,24-diazahexacyclo[24.2.1.02,10.04,9.017,25.018,23]nonacosa-1(28),2(10),4,6,8,13,17(25),18,20,22,26-undecaene is sourced from PubChem (CID 122205076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).