14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene

C38H27NS — CID 163584283

IUPAC14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene
SMILESC1=CC2C=c3c(n4c5cc6c(cc5c5cc(C7C=c8c(sc9ccccc89)=CC7)cc3c54)CCC=C6)=CC2C=C1
InChIInChI=1S/C38H27NS/c1-3-9-24-20-34-29(15-22(24)7-1)32-18-27(26-13-14-37-31(17-26)28-11-5-6-12-36(28)40-37)19-33-30-16-23-8-2-4-10-25(23)21-35(30)39(34)38(32)33/h1,3-7,9-12,14-22,24,26H,2,8,13H2
InChIKeyGKEFMFDFVMPCBI-UHFFFAOYSA-N
MW529.71 g/mol
LogP6.54
Rot. Bonds1

About 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene

14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene (PubChem CID 163584283) has the molecular formula C38H27NS and a molecular weight of 529.71 g/mol. Its IUPAC name is 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene.

Molecular Properties

Compound Name14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene
PubChem CID163584283
Molecular FormulaC38H27NS
Molecular Weight529.71 g/mol
Exact Mass529.19
IUPAC Name14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene
SMILESC1=CC2C=c3c(n4c5cc6c(cc5c5cc(C7C=c8c(sc9ccccc89)=CC7)cc3c54)CCC=C6)=CC2C=C1
InChIInChI=1S/C38H27NS/c1-3-9-24-20-34-29(15-22(24)7-1)32-18-27(26-13-14-37-31(17-26)28-11-5-6-12-36(28)40-37)19-33-30-16-23-8-2-4-10-25(23)21-35(30)39(34)38(32)33/h1,3-7,9-12,14-22,24,26H,2,8,13H2
InChIKeyGKEFMFDFVMPCBI-UHFFFAOYSA-N
XLogP6.54
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene with MolForge

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Related Compounds

14-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12(27),13,15,17,20,22,25-dodecaene
CID 167067478
7-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,8,11,13,15,18,20,22-decaene
CID 163702754
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
20-[5-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]cyclohexa-1,5-dien-1-yl]-24,24-dimethyl-3-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,22-decaene
CID 163559246
2-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-4-[4-(2,3-dihydrodibenzothiophen-3-yl)-4b,8a,9,10-tetrahydrotriphenylen-2-yl]-6-phenyl-1,3-diaza-5-azanidacyclohexane
CID 148743257
8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325407
12-(5,6-dihydronaphthalen-1-yl)-16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2(11),3,5,9,14,17,19,21,23-decaene
CID 142294395
2-(4a,8a-dihydronaphthalen-2-yl)-3-(7,8-dihydronaphthalen-2-yl)-6,7-dinaphthalen-2-ylnaphthalene
CID 143742435
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 142347167
21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
9-dibenzothiophen-1-yl-3-[9-(3-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 166952379
21,43-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289656

Frequently Asked Questions

What is the IUPAC name of 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene?
The IUPAC name of 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene (CID 163584283) is 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene.
What is the SMILES notation for 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene?
The canonical SMILES for 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene is C1=CC2C=c3c(n4c5cc6c(cc5c5cc(C7C=c8c(sc9ccccc89)=CC7)cc3c54)CCC=C6)=CC2C=C1.
What is the InChIKey of 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene?
The InChIKey is GKEFMFDFVMPCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NS/c1-3-9-24-20-34-29(15-22(24)7-1)32-18-27(26-13-14-37-31(17-26)28-11-5-6-12-36(28)40-37)19-33-30-16-23-8-2-4-10-25(23)21-35(30)39(34)38(32)33/h1,3-7,9-12,14-22,24,26H,2,8,13H2.
What are the key properties of 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene?
14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene has a molecular weight of 529.71 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,3-dihydrodibenzothiophen-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,9,12(27),13,15,17,20,22,25-undecaene is sourced from PubChem (CID 163584283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).