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

C32H22N2S — CID 144757593

IUPAC18-(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
SMILESC1=Cc2c(n(C3=CC(c4ccccc4)N=C3)c3c4ccccc4c4sc5ccccc5c4c23)CC1
InChIInChI=1S/C32H22N2S/c1-2-10-20(11-3-1)26-18-21(19-33-26)34-27-16-8-6-14-24(27)29-30-25-15-7-9-17-28(25)35-32(30)23-13-5-4-12-22(23)31(29)34/h1-7,9-15,17-19,26H,8,16H2
InChIKeyRTJPHJMUGAXDOW-UHFFFAOYSA-N
MW466.61 g/mol
LogP8.79
Rot. Bonds2

About 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

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 (PubChem CID 144757593) has the molecular formula C32H22N2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID144757593
Molecular FormulaC32H22N2S
Molecular Weight466.61 g/mol
Exact Mass466.15
IUPAC Name18-(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
SMILESC1=Cc2c(n(C3=CC(c4ccccc4)N=C3)c3c4ccccc4c4sc5ccccc5c4c23)CC1
InChIInChI=1S/C32H22N2S/c1-2-10-20(11-3-1)26-18-21(19-33-26)34-27-16-8-6-14-24(27)29-30-25-15-7-9-17-28(25)35-32(30)23-13-5-4-12-22(23)31(29)34/h1-7,9-15,17-19,26H,8,16H2
InChIKeyRTJPHJMUGAXDOW-UHFFFAOYSA-N
XLogP8.79
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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CID 170135931
3-dibenzothiophen-4-yl-2-(1,2,7,8-tetrahydrocarbazol-9-yl)aniline
CID 126596666
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 170135163
12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 167148692
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
5-(6-dibenzothiophen-1-yldibenzothiophen-1-yl)-12-phenyl-3,4,7b,11a-tetrahydroindolo[3,2-c]carbazole
CID 170278913
24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene
CID 130222800
9-[6-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 134388922
6-(9-naphthalen-1-ylcarbazol-3-yl)-12-(3-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 163863686
18-[4-(2-naphthalen-1-yl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130222549
6-dibenzothiophen-4-yl-4-phenyl-1,4-dihydropyrimidine
CID 118584628
18-[4-(4-phenyl-1,2-dihydrophenanthro[9,10-d]pyrimidin-2-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 145373913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2c(n(C3=CC(c4ccccc4)N=C3)c3c4ccccc4c4sc5ccccc5c4c23)CC1.
What is the InChIKey of 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?
The InChIKey is RTJPHJMUGAXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2S/c1-2-10-20(11-3-1)26-18-21(19-33-26)34-27-16-8-6-14-24(27)29-30-25-15-7-9-17-28(25)35-32(30)23-13-5-4-12-22(23)31(29)34/h1-7,9-15,17-19,26H,8,16H2.
What are the key properties of 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?
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 has a molecular weight of 466.61 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144757593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).