4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine

C37H26N2S — CID 146647795

IUPAC4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c21
InChIInChI=1S/C37H26N2S/c1-37(2)28-16-10-9-15-26(28)34-29(37)18-20-33-35(34)27-21-25(17-19-32(27)40-33)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyXATWEXOEHQKWPL-UHFFFAOYSA-N
MW530.70 g/mol
LogP10.15
Rot. Bonds3

About 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine

4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine (PubChem CID 146647795) has the molecular formula C37H26N2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine
PubChem CID146647795
Molecular FormulaC37H26N2S
Molecular Weight530.70 g/mol
Exact Mass530.18
IUPAC Name4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c1ccc1sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c21
InChIInChI=1S/C37H26N2S/c1-37(2)28-16-10-9-15-26(28)34-29(37)18-20-33-35(34)27-21-25(17-19-32(27)40-33)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3
InChIKeyXATWEXOEHQKWPL-UHFFFAOYSA-N
XLogP10.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine with MolForge

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Related Compounds

4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779750
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946763
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-phenyl-6-[4-[8-(4-phenylphenyl)dibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199161
4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-(9,9-dimethylfluoren-2-yl)-2,6-diphenylpyrimidine
CID 139366503
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794688
2-[1-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
CID 142491159
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389

Frequently Asked Questions

What is the IUPAC name of 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine (CID 146647795) is 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2c1ccc1sc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c21.
What is the InChIKey of 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine?
The InChIKey is XATWEXOEHQKWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N2S/c1-37(2)28-16-10-9-15-26(28)34-29(37)18-20-33-35(34)27-21-25(17-19-32(27)40-33)31-22-30(23-11-5-3-6-12-23)38-36(39-31)24-13-7-4-8-14-24/h3-22H,1-2H3.
What are the key properties of 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine?
4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine has a molecular weight of 530.70 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14,14-dimethyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 146647795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).