3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one

C33H20N2OS — CID 155152536

IUPAC3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one
SMILESO=c1c2c3ccccc3n(-c3ccccc3)c2c2cc3sc4ccccc4c3cc2n1-c1ccccc1
InChIInChI=1S/C33H20N2OS/c36-33-31-24-16-7-9-17-27(24)34(21-11-3-1-4-12-21)32(31)26-20-30-25(23-15-8-10-18-29(23)37-30)19-28(26)35(33)22-13-5-2-6-14-22/h1-20H
InChIKeyWGXFZMUVJUTHFX-UHFFFAOYSA-N
MW492.60 g/mol
LogP8.46
Rot. Bonds2

About 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one

3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one (PubChem CID 155152536) has the molecular formula C33H20N2OS and a molecular weight of 492.60 g/mol. Its IUPAC name is 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one.

Molecular Properties

Compound Name3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one
PubChem CID155152536
Molecular FormulaC33H20N2OS
Molecular Weight492.60 g/mol
Exact Mass492.13
IUPAC Name3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one
SMILESO=c1c2c3ccccc3n(-c3ccccc3)c2c2cc3sc4ccccc4c3cc2n1-c1ccccc1
InChIInChI=1S/C33H20N2OS/c36-33-31-24-16-7-9-17-27(24)34(21-11-3-1-4-12-21)32(31)26-20-30-25(23-15-8-10-18-29(23)37-30)19-28(26)35(33)22-13-5-2-6-14-22/h1-20H
InChIKeyWGXFZMUVJUTHFX-UHFFFAOYSA-N
XLogP8.46
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one with MolForge

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Related Compounds

11-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502879
CID 152782904
CID 152782904
dibenzothiophene;9-phenylcarbazole
CID 142415981
9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[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 146775593
4-phenyl-27-thia-4,15-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene;19-phenyl-27-thia-10,19-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.013,18.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),13,15,17,21,25,28,30,32,34-hexadecaene;20-phenyl-27-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene;20-phenyl-33-thia-10,20-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12,14,16,18,21,25,27,29,31,34-hexadecaene
CID 158783904
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
4-phenyl-27-thia-4,15,22-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.026,34.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,28,30,32,34-hexadecaene
CID 140956527
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
9-dibenzothiophen-3-yl-18-(3-methylphenyl)-9,18-diazahexacyclo[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 126501158

Frequently Asked Questions

What is the IUPAC name of 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one?
The IUPAC name of 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one (CID 155152536) is 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one.
What is the SMILES notation for 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one?
The canonical SMILES for 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one is O=c1c2c3ccccc3n(-c3ccccc3)c2c2cc3sc4ccccc4c3cc2n1-c1ccccc1.
What is the InChIKey of 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one?
The InChIKey is WGXFZMUVJUTHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2OS/c36-33-31-24-16-7-9-17-27(24)34(21-11-3-1-4-12-21)32(31)26-20-30-25(23-15-8-10-18-29(23)37-30)19-28(26)35(33)22-13-5-2-6-14-22/h1-20H.
What are the key properties of 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one?
3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one has a molecular weight of 492.60 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diphenyl-22-thia-3,12-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(13),2(10),4,6,8,14,16,18,20,23-decaen-11-one is sourced from PubChem (CID 155152536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).