9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene

C32H28N2S — CID 130397955

IUPAC9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene
SMILESCCn1c2c(c3cc4c(cc31)sc1c3ccccc3c3c(c5c(n3CC)CCC=C5)c41)CCC=C2
InChIInChI=1S/C32H28N2S/c1-3-33-25-15-9-7-11-19(25)23-17-24-28(18-27(23)33)35-32-21-13-6-5-12-20(21)31-29(30(24)32)22-14-8-10-16-26(22)34(31)4-2/h5-6,8-9,12-15,17-18H,3-4,7,10-11,16H2,1-2H3
InChIKeyIFKLQAOWSDQRJK-UHFFFAOYSA-N
MW472.66 g/mol
LogP9.08
Rot. Bonds2

About 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene

9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene (PubChem CID 130397955) has the molecular formula C32H28N2S and a molecular weight of 472.66 g/mol. Its IUPAC name is 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene.

Molecular Properties

Compound Name9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene
PubChem CID130397955
Molecular FormulaC32H28N2S
Molecular Weight472.66 g/mol
Exact Mass472.20
IUPAC Name9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene
SMILESCCn1c2c(c3cc4c(cc31)sc1c3ccccc3c3c(c5c(n3CC)CCC=C5)c41)CCC=C2
InChIInChI=1S/C32H28N2S/c1-3-33-25-15-9-7-11-19(25)23-17-24-28(18-27(23)33)35-32-21-13-6-5-12-20(21)31-29(30(24)32)22-14-8-10-16-26(22)34(31)4-2/h5-6,8-9,12-15,17-18H,3-4,7,10-11,16H2,1-2H3
InChIKeyIFKLQAOWSDQRJK-UHFFFAOYSA-N
XLogP9.08
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene with MolForge

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Related Compounds

9-ethyl-3,6-bis(9-ethylcarbazol-3-yl)carbazole;3-(9-ethylcarbazol-3-yl)-9-[4-[4-[3-(9-ethyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-(9-ethylcarbazol-3-yl)-6-[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 157190296
9-ethyl-7-methyl-1,2-dihydrocarbazole
CID 144613615
18-(2-phenyl-2H-pyrrol-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),22-decaene
CID 144757593
9-(9-dibenzothiophen-4-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 155027642
17-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,15(20),16,18-nonaen-17-yl)anthracen-9-yl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 163588909
21-methyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16-nonaene
CID 167073252
9-(9-ethylcarbazol-3-yl)-9-(9-ethyl-5,6-dihydrocarbazol-3-yl)-10-phenylacridine
CID 71017120
9-ethyl-7,8-dihydrocarbazole-3-carbaldehyde
CID 89199923
12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 167148692
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
11,12-dimethyl-7,8-dihydroindolo[2,3-a]carbazole
CID 163716451
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931

Frequently Asked Questions

What is the IUPAC name of 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene?
The IUPAC name of 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene (CID 130397955) is 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene.
What is the SMILES notation for 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene?
The canonical SMILES for 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene is CCn1c2c(c3cc4c(cc31)sc1c3ccccc3c3c(c5c(n3CC)CCC=C5)c41)CCC=C2.
What is the InChIKey of 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene?
The InChIKey is IFKLQAOWSDQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2S/c1-3-33-25-15-9-7-11-19(25)23-17-24-28(18-27(23)33)35-32-21-13-6-5-12-20(21)31-29(30(24)32)22-14-8-10-16-26(22)34(31)4-2/h5-6,8-9,12-15,17-18H,3-4,7,10-11,16H2,1-2H3.
What are the key properties of 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene?
9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene has a molecular weight of 472.66 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,22-diethyl-18-thia-9,22-diazaoctacyclo[15.14.0.02,10.03,8.011,16.019,31.021,29.023,28]hentriaconta-1(17),2(10),3(8),4,11,13,15,19(31),20,23(28),24,29-dodecaene is sourced from PubChem (CID 130397955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).