15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene

C28H21NS — CID 145449904

IUPAC15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
SMILESCn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C28H21NS/c1-28(2)22-10-6-4-8-16(22)18-13-24-19(12-23(18)28)20-15-27-21(14-25(20)29(24)3)17-9-5-7-11-26(17)30-27/h4-15H,1-3H3
InChIKeyLVFVWXDEIOURCX-UHFFFAOYSA-N
MW403.55 g/mol
LogP8.01
Rot. Bonds

About 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene

15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene (PubChem CID 145449904) has the molecular formula C28H21NS and a molecular weight of 403.55 g/mol. Its IUPAC name is 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene.

Molecular Properties

Compound Name15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
PubChem CID145449904
Molecular FormulaC28H21NS
Molecular Weight403.55 g/mol
Exact Mass403.14
IUPAC Name15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
SMILESCn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)C(C)(C)c1ccccc1-3
InChIInChI=1S/C28H21NS/c1-28(2)22-10-6-4-8-16(22)18-13-24-19(12-23(18)28)20-15-27-21(14-25(20)29(24)3)17-9-5-7-11-26(17)30-27/h4-15H,1-3H3
InChIKeyLVFVWXDEIOURCX-UHFFFAOYSA-N
XLogP8.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene with MolForge

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Related Compounds

15,25,25-trimethyl-5-selena-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145449768
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
9-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-9-yl)carbazole
CID 58501473
15-(4-indolo[1,2-a]quinoxalin-6-ylphenyl)-25,25-dimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene
CID 145180036
2-dibenzofuran-3-yl-9-methylcarbazole;3-dibenzofuran-2-yl-9-methylcarbazole;2-dibenzothiophen-3-yl-9-methylcarbazole;3-dibenzothiophen-2-yl-9-methylcarbazole;2-(9,9-dimethylfluoren-2-yl)-9-methylcarbazole;3-(9,9-dimethylfluoren-3-yl)-9-methylcarbazole
CID 157082395
32-(4-dibenzothiophen-2-ylphenyl)-28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaene
CID 122527974
7,7,9-trimethylfluoreno[2,3-b][1]benzothiole
CID 129267057
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380

Frequently Asked Questions

What is the IUPAC name of 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene?
The IUPAC name of 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene (CID 145449904) is 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene.
What is the SMILES notation for 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene?
The canonical SMILES for 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene is Cn1c2cc3c(cc2c2cc4sc5ccccc5c4cc21)C(C)(C)c1ccccc1-3.
What is the InChIKey of 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene?
The InChIKey is LVFVWXDEIOURCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NS/c1-28(2)22-10-6-4-8-16(22)18-13-24-19(12-23(18)28)20-15-27-21(14-25(20)29(24)3)17-9-5-7-11-26(17)30-27/h4-15H,1-3H3.
What are the key properties of 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene?
15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene has a molecular weight of 403.55 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25,25-trimethyl-5-thia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2(14),3,6,8,10,12,16,18(26),19,21,23-dodecaene is sourced from PubChem (CID 145449904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).