25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

C41H29N3S — CID 164837214

IUPAC25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C41H29N3S/c1-41(2)31-22-12-13-23-33(31)44(35-25-32(26-15-5-3-6-16-26)42-40(43-35)27-17-7-4-8-18-27)38-37(41)29-20-10-9-19-28(29)36-30-21-11-14-24-34(30)45-39(36)38/h3-25H,1-2H3
InChIKeyKQURLDOMHDTGFA-UHFFFAOYSA-N
MW595.77 g/mol
LogP11.44
Rot. Bonds3

About 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene

25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (PubChem CID 164837214) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.

Molecular Properties

Compound Name25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
PubChem CID164837214
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC Name25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1c1ccccc1c1c2sc2ccccc21
InChIInChI=1S/C41H29N3S/c1-41(2)31-22-12-13-23-33(31)44(35-25-32(26-15-5-3-6-16-26)42-40(43-35)27-17-7-4-8-18-27)38-37(41)29-20-10-9-19-28(29)36-30-21-11-14-24-34(30)45-39(36)38/h3-25H,1-2H3
InChIKeyKQURLDOMHDTGFA-UHFFFAOYSA-N
XLogP11.44
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene with MolForge

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Related Compounds

18,18-dimethyl-25-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837284
25-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837282
18,18-dimethyl-25-(4-pyridin-2-ylphenanthro[9,10-d]pyrimidin-2-yl)-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837191
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634678
10-[2-(9,9-dimethylacridin-10-yl)-6-phenylpyrimidin-4-yl]-9,9-dimethylacridine
CID 59399668
10-[5-(9,9-dimethylacridin-10-yl)-3,7-bis(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-9,9-dimethylacridine
CID 129290633
9,9-dimethyl-6-(10-phenylanthracen-9-yl)-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212026
25-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-18,18-dimethyl-3-oxa-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene
CID 164837103
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491338
2-[1-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]-4,6-diphenylpyrimidine
CID 142491297
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-[1]benzothiolo[2,3-c]quinoline;6-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163617081

Frequently Asked Questions

What is the IUPAC name of 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The IUPAC name of 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene (CID 164837214) is 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene.
What is the SMILES notation for 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The canonical SMILES for 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is CC1(C)c2ccccc2N(c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1c1ccccc1c1c2sc2ccccc21.
What is the InChIKey of 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
The InChIKey is KQURLDOMHDTGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3S/c1-41(2)31-22-12-13-23-33(31)44(35-25-32(26-15-5-3-6-16-26)42-40(43-35)27-17-7-4-8-18-27)38-37(41)29-20-10-9-19-28(29)36-30-21-11-14-24-34(30)45-39(36)38/h3-25H,1-2H3.
What are the key properties of 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene?
25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene has a molecular weight of 595.77 g/mol, XLogP of 11.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-(2,6-diphenylpyrimidin-4-yl)-18,18-dimethyl-3-thia-25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 164837214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).