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

C38H23N3S2 — CID 134179149

IUPAC25-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5c(ccc4c4ccc6ccccc6c43)Sc3ccccc3S5)n2)cc1
InChIInChI=1S/C38H23N3S2/c1-3-12-25(13-4-1)30-23-31(26-14-5-2-6-15-26)40-38(39-30)41-35-27-16-8-7-11-24(27)19-20-28(35)29-21-22-34-37(36(29)41)43-33-18-10-9-17-32(33)42-34/h1-23H
InChIKeyANFARFHQNKFYGX-UHFFFAOYSA-N
MW585.76 g/mol
LogP10.68
Rot. Bonds3

About 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

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 (PubChem CID 134179149) has the molecular formula C38H23N3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-(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
PubChem CID134179149
Molecular FormulaC38H23N3S2
Molecular Weight585.76 g/mol
Exact Mass585.13
IUPAC Name25-(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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5c(ccc4c4ccc6ccccc6c43)Sc3ccccc3S5)n2)cc1
InChIInChI=1S/C38H23N3S2/c1-3-12-25(13-4-1)30-23-31(26-14-5-2-6-15-26)40-38(39-30)41-35-27-16-8-7-11-24(27)19-20-28(35)29-21-22-34-37(36(29)41)43-33-18-10-9-17-32(33)42-34/h1-23H
InChIKeyANFARFHQNKFYGX-UHFFFAOYSA-N
XLogP10.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.76
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

25-[4-(4-phenylphenyl)quinazolin-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 145442096
25-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-dithia-25-azahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene
CID 134179156
11-(4,6-diphenylpyrimidin-2-yl)-10-naphtho[2,1-b][1]benzofuran-8-ylbenzo[a]carbazole
CID 142571640
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
18-(4,6-diphenylpyrimidin-2-yl)spiro[18-azaheptacyclo[15.11.0.02,10.04,9.011,16.019,28.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,19(28),20,22,24,26-tridecaene-3,1'-cyclohexane]
CID 154962922
23-(4,6-diphenylpyrimidin-2-yl)-23-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 121432065
9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 118361300
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
24-phenyl-3-thianthren-2-yl-3,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 174363311
9-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 140913825
9,14-bis(4,6-diphenylpyrimidin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 70851555
12-[3-(2-carbazol-9-yl-6-phenylpyrimidin-4-yl)dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 167044066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4c5c(ccc4c4ccc6ccccc6c43)Sc3ccccc3S5)n2)cc1.
What is the InChIKey of 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?
The InChIKey is ANFARFHQNKFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S2/c1-3-12-25(13-4-1)30-23-31(26-14-5-2-6-15-26)40-38(39-30)41-35-27-16-8-7-11-24(27)19-20-28(35)29-21-22-34-37(36(29)41)43-33-18-10-9-17-32(33)42-34/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 585.76 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134179149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).