16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene

C51H32N4S — CID 163928595

IUPAC16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)Sc2cc3ccccc3cc2-5)c1
InChIInChI=1S/C51H32N4S/c1-31-48(32-15-4-2-5-16-32)52-51(33-17-6-3-7-18-33)53-49(31)36-21-14-22-37(27-36)54-40-25-12-10-23-38(40)46-43(54)30-45-50-47(46)39-24-11-13-26-41(39)55(50)42-28-34-19-8-9-20-35(34)29-44(42)56-45/h2-30H,1H3
InChIKeyRGRNVRQZKVDUFH-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.60
Rot. Bonds4

About 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene

16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene (PubChem CID 163928595) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene.

Molecular Properties

Compound Name16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene
PubChem CID163928595
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene
SMILESCc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)Sc2cc3ccccc3cc2-5)c1
InChIInChI=1S/C51H32N4S/c1-31-48(32-15-4-2-5-16-32)52-51(33-17-6-3-7-18-33)53-49(31)36-21-14-22-37(27-36)54-40-25-12-10-23-38(40)46-43(54)30-45-50-47(46)39-24-11-13-26-41(39)55(50)42-28-34-19-8-9-20-35(34)29-44(42)56-45/h2-30H,1H3
InChIKeyRGRNVRQZKVDUFH-UHFFFAOYSA-N
XLogP13.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene with MolForge

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Related Compounds

3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[3-[4-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-6-phenylcarbazole
CID 162172133
3-[9-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 155120354
9-(4-naphthalen-2-ylquinazolin-2-yl)-14-[3-(4-phenylquinazolin-2-yl)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 134509632
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-17-methyl-14-thia-10-azapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15(20),16,18,21-decaene
CID 123144484
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)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 122598828
3-[9-[3-[5-methyl-4-(2-methylphenyl)-6-phenylpyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144920561
11-methyl-14-phenyl-9-[4-phenyl-6-(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)-1,3,5-triazin-2-yl]-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 174179697
21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627417
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,16-dithia-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 126566441
10-(4-phenylphenyl)-15-[3-(4-phenylquinazolin-2-yl)phenyl]-10,15-diazaheptacyclo[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 135165986
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165871
11-naphthalen-2-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-(3-phenylphenyl)-11-[3-(4-phenylquinazolin-2-yl)phenyl]indolo[3,2-b]carbazole;5-phenyl-11-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]indolo[3,2-b]carbazole
CID 160949028

Frequently Asked Questions

What is the IUPAC name of 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene?
The IUPAC name of 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene (CID 163928595) is 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene.
What is the SMILES notation for 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene?
The canonical SMILES for 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene is Cc1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1cccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)Sc2cc3ccccc3cc2-5)c1.
What is the InChIKey of 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene?
The InChIKey is RGRNVRQZKVDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-31-48(32-15-4-2-5-16-32)52-51(33-17-6-3-7-18-33)53-49(31)36-21-14-22-37(27-36)54-40-25-12-10-23-38(40)46-43(54)30-45-50-47(46)39-24-11-13-26-41(39)55(50)42-28-34-19-8-9-20-35(34)29-44(42)56-45/h2-30H,1H3.
What are the key properties of 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene?
16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene has a molecular weight of 732.91 g/mol, XLogP of 13.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]-20-thia-1,16-diazaoctacyclo[17.11.1.02,7.08,31.09,17.010,15.021,30.023,28]hentriaconta-2,4,6,8,10,12,14,17,19(31),21,23,25,27,29-tetradecaene is sourced from PubChem (CID 163928595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).