1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole

C46H29N3S2 — CID 156634449

IUPAC1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)Sc3ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc3S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3S2/c1-4-13-30(14-5-1)38-29-39(48-46(47-38)31-15-6-2-7-16-31)33-24-26-42-44(28-33)51-41-25-23-32(27-43(41)50-42)35-20-12-21-37-36-19-10-11-22-40(36)49(45(35)37)34-17-8-3-9-18-34/h1-29H
InChIKeyZJTLYRRSMDQANZ-UHFFFAOYSA-N
MW687.89 g/mol
LogP12.86
Rot. Bonds5

About 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole

1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole (PubChem CID 156634449) has the molecular formula C46H29N3S2 and a molecular weight of 687.89 g/mol. Its IUPAC name is 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
PubChem CID156634449
Molecular FormulaC46H29N3S2
Molecular Weight687.89 g/mol
Exact Mass687.18
IUPAC Name1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccc4c(c3)Sc3ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc3S4)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H29N3S2/c1-4-13-30(14-5-1)38-29-39(48-46(47-38)31-15-6-2-7-16-31)33-24-26-42-44(28-33)51-41-25-23-32(27-43(41)50-42)35-20-12-21-37-36-19-10-11-22-40(36)49(45(35)37)34-17-8-3-9-18-34/h1-29H
InChIKeyZJTLYRRSMDQANZ-UHFFFAOYSA-N
XLogP12.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
1-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149319
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-1-yl)pyrido[2,3-b]indole
CID 129221443
1-[4-[3-[2-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149315
2-(2-phenylphenyl)-9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 135143807
7-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-1-yl]-9-phenylpyrido[2,3-b]indole
CID 118587665
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylcarbazole
CID 146491445
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
5-[3-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 155240549
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;11-phenyl-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 161100572

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole?
The IUPAC name of 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole (CID 156634449) is 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole?
The canonical SMILES for 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccc4c(c3)Sc3ccc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)cc3S4)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole?
The InChIKey is ZJTLYRRSMDQANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S2/c1-4-13-30(14-5-1)38-29-39(48-46(47-38)31-15-6-2-7-16-31)33-24-26-42-44(28-33)51-41-25-23-32(27-43(41)50-42)35-20-12-21-37-36-19-10-11-22-40(36)49(45(35)37)34-17-8-3-9-18-34/h1-29H.
What are the key properties of 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole?
1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole has a molecular weight of 687.89 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,6-diphenylpyrimidin-4-yl)thianthren-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 156634449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).