4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C48H27N3OS — CID 142289706

IUPAC4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccc8sc9ccccc9c87)c6ccc54)cc3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-10-28(11-3-1)45-47-46(36-13-5-8-16-40(36)52-47)50-48(49-45)29-18-20-30(21-19-29)51-38-15-7-4-12-35(38)43-33-22-23-34-32(31(33)24-26-39(43)51)25-27-42-44(34)37-14-6-9-17-41(37)53-42/h1-27H
InChIKeyREVBSCSJMUKTAN-UHFFFAOYSA-N
MW693.83 g/mol
LogP13.48
Rot. Bonds3

About 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 142289706) has the molecular formula C48H27N3OS and a molecular weight of 693.83 g/mol. Its IUPAC name is 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID142289706
Molecular FormulaC48H27N3OS
Molecular Weight693.83 g/mol
Exact Mass693.19
IUPAC Name4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccc8sc9ccccc9c87)c6ccc54)cc3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C48H27N3OS/c1-2-10-28(11-3-1)45-47-46(36-13-5-8-16-40(36)52-47)50-48(49-45)29-18-20-30(21-19-29)51-38-15-7-4-12-35(38)43-33-22-23-34-32(31(33)24-26-39(43)51)25-27-42-44(34)37-14-6-9-17-41(37)53-42/h1-27H
InChIKeyREVBSCSJMUKTAN-UHFFFAOYSA-N
XLogP13.48
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160819302
4-phenyl-2-[8-(3-phenylcarbazol-9-yl)dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 149083793
7-[4-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)phenyl]-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 172624905
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592787
4-dibenzothiophen-2-yl-2-phenyl-8-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134399088
2-(3-carbazol-9-ylphenyl)-4-[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130222634
2-(3-carbazol-9-ylphenyl)-4-[4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 137421693
2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 122634799
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745
2-[4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)phenyl]-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258721

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 142289706) is 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6ccc7c(ccc8sc9ccccc9c87)c6ccc54)cc3)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is REVBSCSJMUKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3OS/c1-2-10-28(11-3-1)45-47-46(36-13-5-8-16-40(36)52-47)50-48(49-45)29-18-20-30(21-19-29)51-38-15-7-4-12-35(38)43-33-22-23-34-32(31(33)24-26-39(43)51)25-27-42-44(34)37-14-6-9-17-41(37)53-42/h1-27H.
What are the key properties of 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 693.83 g/mol, XLogP of 13.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 142289706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).