9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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

C46H28N4S — CID 118635079

IUPAC9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6sc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-10-22-32(38)40-41-34-24-12-15-27-39(34)51-45(41)44-42(43(40)50)33-23-11-13-25-37(33)49(44)31-20-8-3-9-21-31/h1-28H
InChIKeyFTFCIYGRRBOLKI-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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

9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 (PubChem CID 118635079) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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.

Molecular Properties

Compound Name9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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
PubChem CID118635079
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6sc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-10-22-32(38)40-41-34-24-12-15-27-39(34)51-45(41)44-42(43(40)50)33-23-11-13-25-37(33)49(44)31-20-8-3-9-21-31/h1-28H
InChIKeyFTFCIYGRRBOLKI-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 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 with MolForge

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Related Compounds

18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenylpyrimidin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene;18-(4,6-diphenyl-1,3,5-triazin-2-yl)-27-phenyl-9-thia-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 160632036
24-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenylpyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 159462123
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-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 118635083
24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 122548782
12-(4-dibenzothiophen-1-yl-6-phenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 118888286
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-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 118635110
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-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 118634947
4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[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-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 118634452
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;hydride
CID 161034662
11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790822
3-(4,6-diphenylpyrimidin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;28-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 160555288
12-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359106

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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?
The IUPAC name of 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 118635079) is 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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.
What is the SMILES notation for 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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?
The canonical SMILES for 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4c5c6ccccc6sc5c5c(c6ccccc6n5-c5ccccc5)c43)n2)cc1.
What is the InChIKey of 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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?
The InChIKey is FTFCIYGRRBOLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-4-16-29(17-5-1)35-28-36(30-18-6-2-7-19-30)48-46(47-35)50-38-26-14-10-22-32(38)40-41-34-24-12-15-27-39(34)51-45(41)44-42(43(40)50)33-23-11-13-25-37(33)49(44)31-20-8-3-9-21-31/h1-28H.
What are the key properties of 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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?
9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 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 9-(4,6-diphenylpyrimidin-2-yl)-18-phenyl-21-thia-9,18-diazaheptacyclo[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 is sourced from PubChem (CID 118635079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).