4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

C74H42N4S4 — CID 159255637

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cncc3c2sc2sc4ccccc4c23)c1.c1ccc2c(c1)sc1sc3cnc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3c12
InChIInChI=1S/C37H21N3S2.C37H21NS2/c1-5-13-29-23(9-1)24-10-2-6-14-30(24)39(29)22-17-18-32-27(19-22)25-11-3-7-15-31(25)40(32)35-20-28-34(21-38-35)42-37-36(28)26-12-4-8-16-33(26)41-37;1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)32-20-38-21-33-35-30-14-5-6-15-34(30)39-37(35)40-36(32)33/h1-21H;1-21H
InChIKeyKVVZBISRVBJHHK-UHFFFAOYSA-N
MW1115.45 g/mol
LogP22.32
Rot. Bonds4

About 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene

4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (PubChem CID 159255637) has the molecular formula C74H42N4S4 and a molecular weight of 1115.45 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
PubChem CID159255637
Molecular FormulaC74H42N4S4
Molecular Weight1115.45 g/mol
Exact Mass1114.23
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cncc3c2sc2sc4ccccc4c23)c1.c1ccc2c(c1)sc1sc3cnc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3c12
InChIInChI=1S/C37H21N3S2.C37H21NS2/c1-5-13-29-23(9-1)24-10-2-6-14-30(24)39(29)22-17-18-32-27(19-22)25-11-3-7-15-31(25)40(32)35-20-28-34(21-38-35)42-37-36(28)26-12-4-8-16-33(26)41-37;1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)32-20-38-21-33-35-30-14-5-6-15-34(30)39-37(35)40-36(32)33/h1-21H;1-21H
InChIKeyKVVZBISRVBJHHK-UHFFFAOYSA-N
XLogP22.32
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.45
LogP ≤ 522.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene with MolForge

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Related Compounds

3-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-[1]benzothiolo[2,3-c]pyridine
CID 59413762
[1]benzothiolo[2,3-b][1]benzothiol-2-yl-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-diphenylsilane;[1]benzothiolo[2,3-b][1]benzothiol-2-yl-diphenyl-triphenylen-2-ylsilane;[3-([1]benzothiolo[2,3-b][1]benzothiol-2-yl)phenyl]-diphenyl-triphenylen-2-ylsilane
CID 159388992
3-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]pyrido[3,4-b]indole
CID 70847777
9-(8-carbazol-9-yldibenzothiophen-2-yl)-3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylen-1-yl]carbazole
CID 146379800
6-(3-carbazol-9-ylcarbazol-9-yl)-1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;6-(3-carbazol-9-ylcarbazol-9-yl)-1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;6-carbazol-9-yl-1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 160839103
3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 158166610
3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 59413753
1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 59413726
3-dibenzothiophen-4-yl-9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;3-dibenzothiophen-4-yl-9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
CID 160959222
[3-[9-([1]benzothiolo[2,3-c]pyridin-3-yl)carbazol-3-yl]phenyl]-triphenylsilane
CID 156664882
8-carbazol-9-yl-N,N-diphenyl-[1]benzofuro[3,2-c]pyridin-4-amine;3-carbazol-9-yl-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;3-carbazol-9-yl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;6-carbazol-9-yl-3-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;N,N,8-triphenyl-[1]benzofuro[3,2-c]pyridin-4-amine
CID 159302989

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene (CID 159255637) is 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cncc3c2sc2sc4ccccc4c23)c1.c1ccc2c(c1)sc1sc3cnc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3c12.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
The InChIKey is KVVZBISRVBJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N3S2.C37H21NS2/c1-5-13-29-23(9-1)24-10-2-6-14-30(24)39(29)22-17-18-32-27(19-22)25-11-3-7-15-31(25)40(32)35-20-28-34(21-38-35)42-37-36(28)26-12-4-8-16-33(26)41-37;1-2-12-27-25(10-1)26-11-3-4-13-28(26)31-19-23(16-17-29(27)31)22-8-7-9-24(18-22)32-20-38-21-33-35-30-14-5-6-15-34(30)39-37(35)40-36(32)33/h1-21H;1-21H.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene?
4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene has a molecular weight of 1115.45 g/mol, XLogP of 22.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-8,10-dithia-5-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene;6-(3-triphenylen-2-ylphenyl)-8,10-dithia-4-azatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2,4,6,11,13,15-heptaene is sourced from PubChem (CID 159255637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).