19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene

C45H31N3S — CID 71023278

IUPAC19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
SMILESCC1(C)c2sc3ccccc3c2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32
InChIInChI=1S/C45H31N3S/c1-45(2)36-21-12-20-33-35-26-31(23-24-39(35)48(41(33)36)42-34-19-9-10-22-40(34)49-43(42)45)30-17-11-18-32(25-30)38-27-37(28-13-5-3-6-14-28)46-44(47-38)29-15-7-4-8-16-29/h3-27H,1-2H3
InChIKeyRGBGSSSASBXTKB-UHFFFAOYSA-N
MW645.83 g/mol
LogP12.10
Rot. Bonds4

About 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene

19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene (PubChem CID 71023278) has the molecular formula C45H31N3S and a molecular weight of 645.83 g/mol. Its IUPAC name is 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene.

Molecular Properties

Compound Name19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
PubChem CID71023278
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC Name19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
SMILESCC1(C)c2sc3ccccc3c2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32
InChIInChI=1S/C45H31N3S/c1-45(2)36-21-12-20-33-35-26-31(23-24-39(35)48(41(33)36)42-34-19-9-10-22-40(34)49-43(42)45)30-17-11-18-32(25-30)38-27-37(28-13-5-3-6-14-28)46-44(47-38)29-15-7-4-8-16-29/h3-27H,1-2H3
InChIKeyRGBGSSSASBXTKB-UHFFFAOYSA-N
XLogP12.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene with MolForge

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Related Compounds

15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023289
5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855571
4-[6-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-4-yl)-2-phenylpyrimidin-4-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 121460910
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 154028256
15-[3-(3-ethyl-2,6-diphenyl-4-pyridinyl)phenyl]-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 123255030
9-dibenzothiophen-1-yl-3-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 90291697
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,11-dimethyl-9-oxa-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene
CID 71023311
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
15-dibenzothiophen-2-yl-7,7-dimethyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 71023269
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075

Frequently Asked Questions

What is the IUPAC name of 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene?
The IUPAC name of 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene (CID 71023278) is 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene.
What is the SMILES notation for 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene?
The canonical SMILES for 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene is CC1(C)c2sc3ccccc3c2-n2c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3c3cccc1c32.
What is the InChIKey of 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene?
The InChIKey is RGBGSSSASBXTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3S/c1-45(2)36-21-12-20-33-35-26-31(23-24-39(35)48(41(33)36)42-34-19-9-10-22-40(34)49-43(42)45)30-17-11-18-32(25-30)38-27-37(28-13-5-3-6-14-28)46-44(47-38)29-15-7-4-8-16-29/h3-27H,1-2H3.
What are the key properties of 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene?
19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene has a molecular weight of 645.83 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaene is sourced from PubChem (CID 71023278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).