2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C46H28N4S — CID 130334260

IUPAC2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-13-30(14-4-1)45-47-44(43-35-19-9-12-22-40(35)51-46(43)48-45)29-23-25-32(26-24-29)50-37-21-11-8-18-34(37)42-39(50)28-27-38-41(42)33-17-7-10-20-36(33)49(38)31-15-5-2-6-16-31/h1-28H
InChIKeyKWQYDOCISJTKMD-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine

2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130334260) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130334260
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C46H28N4S/c1-3-13-30(14-4-1)45-47-44(43-35-19-9-12-22-40(35)51-46(43)48-45)29-23-25-32(26-24-29)50-37-21-11-8-18-34(37)42-39(50)28-27-38-41(42)33-17-7-10-20-36(33)49(38)31-15-5-2-6-16-31/h1-28H
InChIKeyKWQYDOCISJTKMD-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenyl-9-thia-11,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170064208
4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 154010550
4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130333572
14-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-9-thia-11,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
CID 170063583
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014738
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
17-carbazol-9-yl-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 162477807
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-26-phenyl-25,26-diazaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 163606277
9-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155485246

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 130334260) is 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)cc3)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is KWQYDOCISJTKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-13-30(14-4-1)45-47-44(43-35-19-9-12-22-40(35)51-46(43)48-45)29-23-25-32(26-24-29)50-37-21-11-8-18-34(37)42-39(50)28-27-38-41(42)33-17-7-10-20-36(33)49(38)31-15-5-2-6-16-31/h1-28H.
What are the key properties of 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130334260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).