12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene

C50H31N3S — CID 118375912

IUPAC12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2c4c(ccc5c6ccccc6sc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2n3-c2ccccc2)cc1
InChIInChI=1S/C50H31N3S/c1-5-15-32(16-6-1)35-25-28-44-41(29-35)47-45(53(44)36-21-11-4-12-22-36)30-40(38-26-27-39-37-23-13-14-24-46(37)54-49(39)48(38)47)50-51-42(33-17-7-2-8-18-33)31-43(52-50)34-19-9-3-10-20-34/h1-31H
InChIKeyTYFUJSYOVQFAMA-UHFFFAOYSA-N
MW705.89 g/mol
LogP13.76
Rot. Bonds5

About 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene

12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene (PubChem CID 118375912) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
PubChem CID118375912
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-c2ccc3c(c2)c2c4c(ccc5c6ccccc6sc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2n3-c2ccccc2)cc1
InChIInChI=1S/C50H31N3S/c1-5-15-32(16-6-1)35-25-28-44-41(29-35)47-45(53(44)36-21-11-4-12-22-36)30-40(38-26-27-39-37-23-13-14-24-46(37)54-49(39)48(38)47)50-51-42(33-17-7-2-8-18-33)31-43(52-50)34-19-9-3-10-20-34/h1-31H
InChIKeyTYFUJSYOVQFAMA-UHFFFAOYSA-N
XLogP13.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 158853186
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
3-(4-dibenzothiophen-4-ylphenyl)-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 154602013
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 118507640
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
9-[3-carbazol-9-yl-5-[4-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]carbazole;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 161457471
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
9-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153459765
6-[9-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)dibenzofuran-2-yl]-2-dibenzothiophen-4-yl-9-phenylcarbazole
CID 168768268

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene (CID 118375912) is 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene is c1ccc(-c2ccc3c(c2)c2c4c(ccc5c6ccccc6sc54)c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc2n3-c2ccccc2)cc1.
What is the InChIKey of 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?
The InChIKey is TYFUJSYOVQFAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-5-15-32(16-6-1)35-25-28-44-41(29-35)47-45(53(44)36-21-11-4-12-22-36)30-40(38-26-27-39-37-23-13-14-24-46(37)54-49(39)48(38)47)50-51-42(33-17-7-2-8-18-33)31-43(52-50)34-19-9-3-10-20-34/h1-31H.
What are the key properties of 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene?
12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene has a molecular weight of 705.89 g/mol, XLogP of 13.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6-diphenylpyrimidin-2-yl)-5,9-diphenyl-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118375912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).