6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene

C48H29N3S — CID 139551583

IUPAC6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccc8ccc9ccccc9c8c7c6ccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H29N3S/c1-3-13-31(14-4-1)39-29-40(50-48(49-39)33-15-5-2-6-16-33)34-17-11-18-35(28-34)51-41-21-10-9-20-37(41)45-42(51)26-25-38-46-43(52-47(38)45)27-24-32-23-22-30-12-7-8-19-36(30)44(32)46/h1-29H
InChIKeyJOFXCJWDLNAFSQ-UHFFFAOYSA-N
MW679.85 g/mol
LogP13.25
Rot. Bonds4

About 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene (PubChem CID 139551583) has the molecular formula C48H29N3S and a molecular weight of 679.85 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
PubChem CID139551583
Molecular FormulaC48H29N3S
Molecular Weight679.85 g/mol
Exact Mass679.21
IUPAC Name6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
SMILESc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccc8ccc9ccccc9c8c7c6ccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C48H29N3S/c1-3-13-31(14-4-1)39-29-40(50-48(49-39)33-15-5-2-6-16-33)34-17-11-18-35(28-34)51-41-21-10-9-20-37(41)45-42(51)26-25-38-46-43(52-47(38)45)27-24-32-23-22-30-12-7-8-19-36(30)44(32)46/h1-29H
InChIKeyJOFXCJWDLNAFSQ-UHFFFAOYSA-N
XLogP13.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene with MolForge

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Related Compounds

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
CID 118228677
5-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154692
5-[3-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 118154538
12-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]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 122551002
2-phenyl-6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]carbazole;2-phenyl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]thieno[3,2-c]carbazole
CID 158520194
17-benzo[c]carbazol-7-yl-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155006696
12-[3-(2-dibenzothiophen-2-yl-6-phenylpyrimidin-4-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 118449614
6-[3-(4-phenylquinazolin-2-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.017,26.018,23]octacosa-1(16),2(14),3,5(13),7,9,11,17(26),18,20,22,24,27-tridecaene
CID 163734665
6-[3-(2,6-dipyridin-4-ylpyrimidin-4-yl)phenyl]thieno[3,2-c]carbazole
CID 118229357
9-[4-(3,5-diphenylphenyl)phenyl]-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122466081
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
7-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[c]carbazole
CID 166915327

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene?
The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene (CID 139551583) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene is c1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5c6sc7ccc8ccc9ccccc9c8c7c6ccc54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene?
The InChIKey is JOFXCJWDLNAFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S/c1-3-13-31(14-4-1)39-29-40(50-48(49-39)33-15-5-2-6-16-33)34-17-11-18-35(28-34)51-41-21-10-9-20-37(41)45-42(51)26-25-38-46-43(52-47(38)45)27-24-32-23-22-30-12-7-8-19-36(30)44(32)46/h1-29H.
What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene?
6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene has a molecular weight of 679.85 g/mol, XLogP of 13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-thia-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 139551583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).