22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene

C30H29NS — CID 25212620

IUPAC22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
SMILESCCCCC(CC)Cn1c2ccccc2c2cc3cc4sc5ccccc5c4cc3cc21
InChIInChI=1S/C30H29NS/c1-3-5-10-20(4-2)19-31-27-13-8-6-11-23(27)25-15-22-18-30-26(16-21(22)17-28(25)31)24-12-7-9-14-29(24)32-30/h6-9,11-18,20H,3-5,10,19H2,1-2H3
InChIKeyKQQAQLVOAYFOHA-UHFFFAOYSA-N
MW435.64 g/mol
LogP9.53
Rot. Bonds6

About 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene

22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene (PubChem CID 25212620) has the molecular formula C30H29NS and a molecular weight of 435.64 g/mol. Its IUPAC name is 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
PubChem CID25212620
Molecular FormulaC30H29NS
Molecular Weight435.64 g/mol
Exact Mass435.20
IUPAC Name22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene
SMILESCCCCC(CC)Cn1c2ccccc2c2cc3cc4sc5ccccc5c4cc3cc21
InChIInChI=1S/C30H29NS/c1-3-5-10-20(4-2)19-31-27-13-8-6-11-23(27)25-15-22-18-30-26(16-21(22)17-28(25)31)24-12-7-9-14-29(24)32-30/h6-9,11-18,20H,3-5,10,19H2,1-2H3
InChIKeyKQQAQLVOAYFOHA-UHFFFAOYSA-N
XLogP9.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene with MolForge

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Related Compounds

15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
3,6-bis(9-butylcarbazol-3-yl)-9-(2-ethylhexyl)carbazole
CID 102226013
11-hexyl-[1]benzothiolo[3,2-b]carbazole
CID 71062032
9-(2-decyltetradecyl)carbazole
CID 86094421
7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 135189979
1,2-dibromo-9-(2-ethylhexyl)carbazole
CID 90003854
N-[(E)-[9-(2-ethylhexyl)carbazol-3-yl]methylideneamino]-N-methylaniline
CID 20719215
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
[5-[9-(2-ethylhexyl)-7-(5-trimethylstannylthiophen-2-yl)carbazol-2-yl]thiophen-2-yl]-trimethylstannane
CID 145188905
7-(2-ethylhexyl)-4-[2-[10-[2-[7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethynyl]anthracen-9-yl]ethynyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102343564
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
9-[2-(bromomethyl)pentyl]carbazole
CID 65011374

Frequently Asked Questions

What is the IUPAC name of 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene?
The IUPAC name of 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene (CID 25212620) is 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene.
What is the SMILES notation for 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene?
The canonical SMILES for 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene is CCCCC(CC)Cn1c2ccccc2c2cc3cc4sc5ccccc5c4cc3cc21.
What is the InChIKey of 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene?
The InChIKey is KQQAQLVOAYFOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NS/c1-3-5-10-20(4-2)19-31-27-13-8-6-11-23(27)25-15-22-18-30-26(16-21(22)17-28(25)31)24-12-7-9-14-29(24)32-30/h6-9,11-18,20H,3-5,10,19H2,1-2H3.
What are the key properties of 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene?
22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene has a molecular weight of 435.64 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2-ethylhexyl)-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16,18,20,23-undecaene is sourced from PubChem (CID 25212620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).