2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine

C46H25N3OS — CID 137421861

IUPAC2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1cc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4oc5ccccc5c4n3)ccc12
InChIInChI=1S/C46H25N3OS/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)45-47-41-34-16-6-9-19-37(34)50-43(41)46(48-45)49-36-18-8-5-15-33(36)40-42(49)32-14-4-3-13-31(32)39-35-17-7-10-20-38(35)51-44(39)40/h1-25H
InChIKeyHIFNRCYRCSCKEV-UHFFFAOYSA-N
MW667.79 g/mol
LogP12.97
Rot. Bonds2

About 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine

2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137421861) has the molecular formula C46H25N3OS and a molecular weight of 667.79 g/mol. Its IUPAC name is 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137421861
Molecular FormulaC46H25N3OS
Molecular Weight667.79 g/mol
Exact Mass667.17
IUPAC Name2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1cc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4oc5ccccc5c4n3)ccc12
InChIInChI=1S/C46H25N3OS/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)45-47-41-34-16-6-9-19-37(34)50-43(41)46(48-45)49-36-18-8-5-15-33(36)40-42(49)32-14-4-3-13-31(32)39-35-17-7-10-20-38(35)51-44(39)40/h1-25H
InChIKeyHIFNRCYRCSCKEV-UHFFFAOYSA-N
XLogP12.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222143
2-phenyl-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)-[1]benzofuro[3,2-d]pyrimidine
CID 130222389
2-phenyl-4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
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
10-phenyl-2-[4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenoxazine
CID 130222735
2-phenyl-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)-[1]benzofuro[2,3-d]pyrimidine
CID 130222706
2-naphthalen-2-yl-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)-[1]benzofuro[2,3-d]pyrimidine
CID 130222307
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 138709187
13-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-15-(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-undecaen-24-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 130222677
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-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;3-(4-phenylquinazolin-2-yl)-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;2-phenyl-4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 159822748
9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 137421635
4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 138708777

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine (CID 137421861) is 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)ccc1cc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6ccccc6c54)c4oc5ccccc5c4n3)ccc12.
What is the InChIKey of 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HIFNRCYRCSCKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3OS/c1-2-12-29-26(11-1)21-22-27-25-28(23-24-30(27)29)45-47-41-34-16-6-9-19-37(34)50-43(41)46(48-45)49-36-18-8-5-15-33(36)40-42(49)32-14-4-3-13-31(32)39-35-17-7-10-20-38(35)51-44(39)40/h1-25H.
What are the key properties of 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine?
2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 667.79 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-2-yl-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)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137421861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).