21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

C44H27NS2 — CID 142289844

IUPAC21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
SMILESC1=Cc2sc3c(-c4ccc(-n5c6ccccc6c6c7c(ccc65)c5ccccc5c5sc6ccccc6c57)cc4)cccc3c2CC1
InChIInChI=1S/C44H27NS2/c1-2-12-32-29(10-1)31-24-25-37-40(41(31)42-35-14-5-8-19-39(35)47-44(32)42)34-13-3-6-17-36(34)45(37)27-22-20-26(21-23-27)28-15-9-16-33-30-11-4-7-18-38(30)46-43(28)33/h1-3,5-10,12-25H,4,11H2
InChIKeyQXOBLFVYSJRYGC-UHFFFAOYSA-N
MW633.84 g/mol
LogP13.30
Rot. Bonds2

About 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene

21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 142289844) has the molecular formula C44H27NS2 and a molecular weight of 633.84 g/mol. Its IUPAC name is 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
PubChem CID142289844
Molecular FormulaC44H27NS2
Molecular Weight633.84 g/mol
Exact Mass633.16
IUPAC Name21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
SMILESC1=Cc2sc3c(-c4ccc(-n5c6ccccc6c6c7c(ccc65)c5ccccc5c5sc6ccccc6c57)cc4)cccc3c2CC1
InChIInChI=1S/C44H27NS2/c1-2-12-32-29(10-1)31-24-25-37-40(41(31)42-35-14-5-8-19-39(35)47-44(32)42)34-13-3-6-17-36(34)45(37)27-22-20-26(21-23-27)28-15-9-16-33-30-11-4-7-18-38(30)46-43(28)33/h1-3,5-10,12-25H,4,11H2
InChIKeyQXOBLFVYSJRYGC-UHFFFAOYSA-N
XLogP13.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
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
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
9-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)phenyl]carbazole
CID 164966731
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 137483276
7-(4-carbazol-9-ylphenyl)-2-dibenzothiophen-4-yl-4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1,3-benzothiazole
CID 147485381
9-(4-dibenzothiophen-4-ylphenyl)-14-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122464
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
3-[10-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-9-[4-[18-(10-triphenylen-2-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-6-yl]phenyl]carbazole
CID 135219015
9-(4-dibenzothiophen-4-ylphenyl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126580112

Frequently Asked Questions

What is the IUPAC name of 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The IUPAC name of 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene (CID 142289844) is 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is C1=Cc2sc3c(-c4ccc(-n5c6ccccc6c6c7c(ccc65)c5ccccc5c5sc6ccccc6c57)cc4)cccc3c2CC1.
What is the InChIKey of 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
The InChIKey is QXOBLFVYSJRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS2/c1-2-12-32-29(10-1)31-24-25-37-40(41(31)42-35-14-5-8-19-39(35)47-44(32)42)34-13-3-6-17-36(34)45(37)27-22-20-26(21-23-27)28-15-9-16-33-30-11-4-7-18-38(30)46-43(28)33/h1-3,5-10,12-25H,4,11H2.
What are the key properties of 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene?
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 633.84 g/mol, XLogP of 13.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 142289844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).