3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole

C52H29N3S — CID 90129214

IUPAC3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole
SMILESc1ccc2c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc2c1
InChIInChI=1S/C52H29N3S/c1-4-19-44-42(14-1)51(41-26-25-40-37-16-8-11-30-10-7-15-36(49(30)37)38-17-9-18-39(41)50(38)40)54-52(53-44)55-45-20-5-2-12-33(45)43-28-31(23-27-46(43)55)32-22-24-35-34-13-3-6-21-47(34)56-48(35)29-32/h1-29H
InChIKeyAZZKZGZASFNBDF-UHFFFAOYSA-N
MW727.89 g/mol
LogP14.48
Rot. Bonds3

About 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole

3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole (PubChem CID 90129214) has the molecular formula C52H29N3S and a molecular weight of 727.89 g/mol. Its IUPAC name is 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole.

Molecular Properties

Compound Name3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole
PubChem CID90129214
Molecular FormulaC52H29N3S
Molecular Weight727.89 g/mol
Exact Mass727.21
IUPAC Name3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole
SMILESc1ccc2c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc2c1
InChIInChI=1S/C52H29N3S/c1-4-19-44-42(14-1)51(41-26-25-40-37-16-8-11-30-10-7-15-36(49(30)37)38-17-9-18-39(41)50(38)40)54-52(53-44)55-45-20-5-2-12-33(45)43-28-31(23-27-46(43)55)32-22-24-35-34-13-3-6-21-47(34)56-48(35)29-32/h1-29H
InChIKeyAZZKZGZASFNBDF-UHFFFAOYSA-N
XLogP14.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[9-(4-dibenzothiophen-3-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-2-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 165104887
3-dibenzothiophen-3-yl-9-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]carbazole
CID 90129250
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
3-[9-(9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 138475093
3-[9-(4-naphtho[2,1-b][1]benzothiol-6-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 155485669
9-(4-naphtho[2,1-b][1]benzothiol-5-ylquinazolin-2-yl)-3-(2-phenylcarbazol-9-yl)carbazole
CID 155485518
7-(4-phenylquinazolin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129254561
15-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 126702033
11-[4-(4-methylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 147883885
11-(4-dibenzothiophen-2-ylquinazolin-2-yl)-1,11-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.023,30.024,29]triaconta-2(18),3(15),4(12),5,7,9,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290443
5-dibenzothiophen-2-yl-7-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[c]carbazole
CID 122692448
7-carbazol-9-yl-5-(4-dibenzothiophen-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 146375444

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole?
The IUPAC name of 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole (CID 90129214) is 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole.
What is the SMILES notation for 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole?
The canonical SMILES for 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole is c1ccc2c(-c3ccc4c5cccc6cccc(c7cccc3c74)c65)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)sc5ccccc56)ccc43)nc2c1.
What is the InChIKey of 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole?
The InChIKey is AZZKZGZASFNBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29N3S/c1-4-19-44-42(14-1)51(41-26-25-40-37-16-8-11-30-10-7-15-36(49(30)37)38-17-9-18-39(41)50(38)40)54-52(53-44)55-45-20-5-2-12-33(45)43-28-31(23-27-46(43)55)32-22-24-35-34-13-3-6-21-47(34)56-48(35)29-32/h1-29H.
What are the key properties of 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole?
3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole has a molecular weight of 727.89 g/mol, XLogP of 14.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-3-yl-9-(4-perylen-3-ylquinazolin-2-yl)carbazole is sourced from PubChem (CID 90129214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).