2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C44H27N3OS — CID 146491243

IUPAC2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7ccccc7ccc65)cc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C44H27N3OS/c1-2-11-27(12-3-1)41-43-42(33-15-7-9-17-39(33)49-43)46-44(45-41)28-18-21-31-34-25-29(20-23-37(34)48-38(31)24-28)47-35-16-8-6-14-32(35)40-30-13-5-4-10-26(30)19-22-36(40)47/h1-25,41H,(H,45,46)
InChIKeyKFMJGZQHPNYJKM-UHFFFAOYSA-N
MW645.79 g/mol
LogP11.82
Rot. Bonds3

About 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146491243) has the molecular formula C44H27N3OS and a molecular weight of 645.79 g/mol. Its IUPAC name is 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146491243
Molecular FormulaC44H27N3OS
Molecular Weight645.79 g/mol
Exact Mass645.19
IUPAC Name2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(C2NC(c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7ccccc7ccc65)cc34)=Nc3c2sc2ccccc32)cc1
InChIInChI=1S/C44H27N3OS/c1-2-11-27(12-3-1)41-43-42(33-15-7-9-17-39(33)49-43)46-44(45-41)28-18-21-31-34-25-29(20-23-37(34)48-38(31)24-28)47-35-16-8-6-14-32(35)40-30-13-5-4-10-26(30)19-22-36(40)47/h1-25,41H,(H,45,46)
InChIKeyKFMJGZQHPNYJKM-UHFFFAOYSA-N
XLogP11.82
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 511.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491085
12-dibenzofuran-2-yl-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-dibenzothiophen-3-yl-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-[4-(3,5-diphenylphenyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 157088557
2-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-6-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 166819898
12-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;11-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[a]carbazole;5-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole;7-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzo[c]carbazole
CID 163755482
9-[8-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-1-yl]dibenzofuran-3-yl]carbazole
CID 166962153
25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289665
12-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 159422527
2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
CID 167167261
14-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 154624660
N-(4-benzo[c]carbazol-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzofuran-2-amine
CID 167038212
5-[3-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 155002339
3-dibenzofuran-2-yl-9-(7-dibenzothiophen-3-yldibenzofuran-2-yl)carbazole
CID 170688567

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 146491243) is 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(C2NC(c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7ccccc7ccc65)cc34)=Nc3c2sc2ccccc32)cc1.
What is the InChIKey of 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KFMJGZQHPNYJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3OS/c1-2-11-27(12-3-1)41-43-42(33-15-7-9-17-39(33)49-43)46-44(45-41)28-18-21-31-34-25-29(20-23-37(34)48-38(31)24-28)47-35-16-8-6-14-32(35)40-30-13-5-4-10-26(30)19-22-36(40)47/h1-25,41H,(H,45,46).
What are the key properties of 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 645.79 g/mol, XLogP of 11.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).