28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C29H21NS — CID 155249718

IUPAC28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)Nc2c(c3ccccc3c3c2sc2ccccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C29H21NS/c1-29(2)22-16-15-17-9-3-4-10-18(17)25(22)26-20-12-6-5-11-19(20)24-21-13-7-8-14-23(21)31-28(24)27(26)30-29/h3-16,30H,1-2H3
InChIKeySLGSNQIPEHBIGY-UHFFFAOYSA-N
MW415.56 g/mol
LogP8.69
Rot. Bonds

About 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 155249718) has the molecular formula C29H21NS and a molecular weight of 415.56 g/mol. Its IUPAC name is 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
PubChem CID155249718
Molecular FormulaC29H21NS
Molecular Weight415.56 g/mol
Exact Mass415.14
IUPAC Name28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
SMILESCC1(C)Nc2c(c3ccccc3c3c2sc2ccccc23)-c2c1ccc1ccccc21
InChIInChI=1S/C29H21NS/c1-29(2)22-16-15-17-9-3-4-10-18(17)25(22)26-20-12-6-5-11-19(20)24-21-13-7-8-14-23(21)31-28(24)27(26)30-29/h3-16,30H,1-2H3
InChIKeySLGSNQIPEHBIGY-UHFFFAOYSA-N
XLogP8.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

12,12,14,14-tetramethyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11792273
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
28-(deuteriomethyl)-28-methyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631588
29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631563
12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631752
24,24-dimethyl-20-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 130213367
1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
CID 155631552
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130191018
9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212026
7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3,24-dithiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 163919347

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 155249718) is 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is CC1(C)Nc2c(c3ccccc3c3c2sc2ccccc23)-c2c1ccc1ccccc21.
What is the InChIKey of 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
The InChIKey is SLGSNQIPEHBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NS/c1-29(2)22-16-15-17-9-3-4-10-18(17)25(22)26-20-12-6-5-11-19(20)24-21-13-7-8-14-23(21)31-28(24)27(26)30-29/h3-16,30H,1-2H3.
What are the key properties of 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?
28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 415.56 g/mol, XLogP of 8.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 155249718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).