14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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

C46H27N3S2 — CID 129225018

IUPAC14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H27N3S2/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)44-43-35-19-9-12-22-39(35)51-45(43)48-46(47-44)49-36-20-10-7-17-33(36)41-37(49)23-24-40-42(41)34-18-8-11-21-38(34)50-40/h1-27H
InChIKeyPFSZWTUUENENDI-UHFFFAOYSA-N
MW685.88 g/mol
LogP13.31
Rot. Bonds4

About 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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

14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 (PubChem CID 129225018) has the molecular formula C46H27N3S2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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.

Molecular Properties

Compound Name14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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
PubChem CID129225018
Molecular FormulaC46H27N3S2
Molecular Weight685.88 g/mol
Exact Mass685.16
IUPAC Name14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1
InChIInChI=1S/C46H27N3S2/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)44-43-35-19-9-12-22-39(35)51-45(43)48-46(47-44)49-36-20-10-7-17-33(36)41-37(49)23-24-40-42(41)34-18-8-11-21-38(34)50-40/h1-27H
InChIKeyPFSZWTUUENENDI-UHFFFAOYSA-N
XLogP13.31
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 with MolForge

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Related Compounds

24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-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-undecaene
CID 118543861
2-(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)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 148626682
2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
18-phenyl-29-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-18,29-diazaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.019,24]nonacosa-1(28),2(10),3,5,7,11,13,15,17(25),19,21,23,26-tridecaene
CID 130381992
14-[4-(3,5-diphenylphenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-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 164932940
22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722
3-(4-dibenzothiophen-2-ylphenyl)-9-[4-(3,5-diphenylphenyl)quinazolin-2-yl]carbazole
CID 118067250
15-[4-(3-phenylphenyl)quinazolin-2-yl]-10-thia-15-azaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-1(16),2(14),3(11),4,6,8,12,17,19,21,23,25,27-tridecaene
CID 135166051
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 162472743
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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?
The IUPAC name of 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 129225018) is 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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.
What is the SMILES notation for 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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?
The canonical SMILES for 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4sc5ccccc5c34)c2)cc1.
What is the InChIKey of 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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?
The InChIKey is PFSZWTUUENENDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S2/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)44-43-35-19-9-12-22-39(35)51-45(43)48-46(47-44)49-36-20-10-7-17-33(36)41-37(49)23-24-40-42(41)34-18-8-11-21-38(34)50-40/h1-27H.
What are the key properties of 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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?
14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 has a molecular weight of 685.88 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 is sourced from PubChem (CID 129225018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).