12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene

C42H25N3S2 — CID 155790889

IUPAC12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-n4c5c6ccccc6ccc5c5sc6c7ccccc7sc6c54)n3)c2)cc1
InChIInChI=1S/C42H25N3S2/c1-3-12-26(13-4-1)29-17-11-18-30(24-29)35-25-34(28-15-5-2-6-16-28)43-42(44-35)45-37-31-19-8-7-14-27(31)22-23-33(37)39-38(45)41-40(47-39)32-20-9-10-21-36(32)46-41/h1-25H
InChIKeySPKJQIVGMFHMHA-UHFFFAOYSA-N
MW635.82 g/mol
LogP12.16
Rot. Bonds4

About 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene

12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene (PubChem CID 155790889) has the molecular formula C42H25N3S2 and a molecular weight of 635.82 g/mol. Its IUPAC name is 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene.

Molecular Properties

Compound Name12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene
PubChem CID155790889
Molecular FormulaC42H25N3S2
Molecular Weight635.82 g/mol
Exact Mass635.15
IUPAC Name12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene
SMILESc1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-n4c5c6ccccc6ccc5c5sc6c7ccccc7sc6c54)n3)c2)cc1
InChIInChI=1S/C42H25N3S2/c1-3-12-26(13-4-1)29-17-11-18-30(24-29)35-25-34(28-15-5-2-6-16-28)43-42(44-35)45-37-31-19-8-7-14-27(31)22-23-33(37)39-38(45)41-40(47-39)32-20-9-10-21-36(32)46-41/h1-25H
InChIKeySPKJQIVGMFHMHA-UHFFFAOYSA-N
XLogP12.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene with MolForge

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Related Compounds

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
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 90296151
8-dibenzothiophen-4-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142571610
11-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 155790816
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
25-(4,6-diphenylpyrimidin-2-yl)-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179149
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296106
9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118154242
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
4-[3-dibenzothiophen-4-yl-5-(3-naphthalen-1-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583500
4-[3-[3-(6-naphthalen-1-ylnaphtho[2,1-b][1]benzothiol-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160929844
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712

Frequently Asked Questions

What is the IUPAC name of 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene?
The IUPAC name of 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene (CID 155790889) is 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene.
What is the SMILES notation for 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene?
The canonical SMILES for 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene is c1ccc(-c2cccc(-c3cc(-c4ccccc4)nc(-n4c5c6ccccc6ccc5c5sc6c7ccccc7sc6c54)n3)c2)cc1.
What is the InChIKey of 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene?
The InChIKey is SPKJQIVGMFHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S2/c1-3-12-26(13-4-1)29-17-11-18-30(24-29)35-25-34(28-15-5-2-6-16-28)43-42(44-35)45-37-31-19-8-7-14-27(31)22-23-33(37)39-38(45)41-40(47-39)32-20-9-10-21-36(32)46-41/h1-25H.
What are the key properties of 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene?
12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene has a molecular weight of 635.82 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]-15,23-dithia-12-azahexacyclo[11.10.0.02,11.05,10.014,22.016,21]tricosa-1(13),2(11),3,5,7,9,14(22),16,18,20-decaene is sourced from PubChem (CID 155790889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).