5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole

C34H19N3OS — CID 122634800

IUPAC5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)33-35-30-24-14-6-9-17-28(24)39-32(30)34(36-33)37-25-15-7-4-13-23(25)29-26(37)19-18-22-21-12-5-8-16-27(21)38-31(22)29/h1-19H
InChIKeyZZWUVDGLMKQCOS-UHFFFAOYSA-N
MW517.61 g/mol
LogP9.51
Rot. Bonds2

About 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole

5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 122634800) has the molecular formula C34H19N3OS and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
PubChem CID122634800
Molecular FormulaC34H19N3OS
Molecular Weight517.61 g/mol
Exact Mass517.12
IUPAC Name5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)33-35-30-24-14-6-9-17-28(24)39-32(30)34(36-33)37-25-15-7-4-13-23(25)29-26(37)19-18-22-21-12-5-8-16-27(21)38-31(22)29/h1-19H
InChIKeyZZWUVDGLMKQCOS-UHFFFAOYSA-N
XLogP9.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[9-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)carbazol-3-yl]-5-oxa-19-azaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),6(11),7,9,13,16,20,22,24,26(30),27-tetradecaene
CID 134436864
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225
2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
15-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4,26-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene;15-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4,26-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 159046760
4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158473229
2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138639864
2-phenyl-4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222389
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158799010
5-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole
CID 118154172
5-[3-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 118154691
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
5-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-c]carbazole;5-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;12-(4-naphtho[2,1-b][1]benzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-23-thia-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 159520742

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole (CID 122634800) is 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4c5oc6ccccc6c5ccc43)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
The InChIKey is ZZWUVDGLMKQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3OS/c1-2-10-20(11-3-1)33-35-30-24-14-6-9-17-28(24)39-32(30)34(36-33)37-25-15-7-4-13-23(25)29-26(37)19-18-22-21-12-5-8-16-27(21)38-31(22)29/h1-19H.
What are the key properties of 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole?
5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 517.61 g/mol, XLogP of 9.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 122634800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).