12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C49H33N3S — CID 118449589

IUPAC12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCN1C(c2ccccc2)=CC(c2ccc3c(c2)sc2ccccc23)=NC1c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C49H33N3S/c1-51-44(33-13-3-2-4-14-33)30-41(35-21-26-40-39-17-9-10-18-45(39)53-46(40)29-35)50-49(51)34-19-24-36(25-20-34)52-42-27-22-31-11-5-7-15-37(31)47(42)48-38-16-8-6-12-32(38)23-28-43(48)52/h2-30,49H,1H3
InChIKeyCGAGGPKCGCBWIN-UHFFFAOYSA-N
MW695.89 g/mol
LogP12.93
Rot. Bonds4

About 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 118449589) has the molecular formula C49H33N3S and a molecular weight of 695.89 g/mol. Its IUPAC name is 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID118449589
Molecular FormulaC49H33N3S
Molecular Weight695.89 g/mol
Exact Mass695.24
IUPAC Name12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCN1C(c2ccccc2)=CC(c2ccc3c(c2)sc2ccccc23)=NC1c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1
InChIInChI=1S/C49H33N3S/c1-51-44(33-13-3-2-4-14-33)30-41(35-21-26-40-39-17-9-10-18-45(39)53-46(40)29-35)50-49(51)34-19-24-36(25-20-34)52-42-27-22-31-11-5-7-15-37(31)47(42)48-38-16-8-6-12-32(38)23-28-43(48)52/h2-30,49H,1H3
InChIKeyCGAGGPKCGCBWIN-UHFFFAOYSA-N
XLogP12.93
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.89
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149666
9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-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-nonaene
CID 169014738
13-dibenzothiophen-2-yl-26-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 146787513
12-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 159422527
N-dibenzothiophen-3-yl-7-phenyl-N-(4-phenylphenyl)benzo[c]carbazol-10-amine
CID 166847666
12-[3-(4-dibenzothiophen-3-yl-1,2-dihydroquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118535684
11-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 166915369
22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-naphthalen-2-yl-10-thia-22-azahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 118668002
12-[20-(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)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-6-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 153303269
12-[4-(4-dibenzofuran-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4-dibenzothiophen-3-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158448902
12-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 121246467
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 118449589) is 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CN1C(c2ccccc2)=CC(c2ccc3c(c2)sc2ccccc23)=NC1c1ccc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1.
What is the InChIKey of 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is CGAGGPKCGCBWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3S/c1-51-44(33-13-3-2-4-14-33)30-41(35-21-26-40-39-17-9-10-18-45(39)53-46(40)29-35)50-49(51)34-19-24-36(25-20-34)52-42-27-22-31-11-5-7-15-37(31)47(42)48-38-16-8-6-12-32(38)23-28-43(48)52/h2-30,49H,1H3.
What are the key properties of 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 695.89 g/mol, XLogP of 12.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-dibenzothiophen-3-yl-1-methyl-6-phenyl-2H-pyrimidin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 118449589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).