4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine

C54H37N3O — CID 154963034

IUPAC4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5c6ccccc6ccc5c5c6c(c7ccccc7c54)-c4ccccc4C64CCCCC4)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C54H37N3O/c1-3-15-33(16-4-1)34-25-27-36(28-26-34)48-52-49(41-22-10-12-24-44(41)58-52)56-53(55-48)57-50-37-18-6-5-17-35(37)29-30-42(50)46-47-45(38-19-7-8-20-39(38)51(46)57)40-21-9-11-23-43(40)54(47)31-13-2-14-32-54/h1,3-12,15-30H,2,13-14,31-32H2
InChIKeyIHIPOMLMAFXDPO-UHFFFAOYSA-N
MW743.91 g/mol
LogP14.34
Rot. Bonds3

About 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine

4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 154963034) has the molecular formula C54H37N3O and a molecular weight of 743.91 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID154963034
Molecular FormulaC54H37N3O
Molecular Weight743.91 g/mol
Exact Mass743.29
IUPAC Name4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-n4c5c6ccccc6ccc5c5c6c(c7ccccc7c54)-c4ccccc4C64CCCCC4)nc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C54H37N3O/c1-3-15-33(16-4-1)34-25-27-36(28-26-34)48-52-49(41-22-10-12-24-44(41)58-52)56-53(55-48)57-50-37-18-6-5-17-35(37)29-30-42(50)46-47-45(38-19-7-8-20-39(38)51(46)57)40-21-9-11-23-43(40)54(47)31-13-2-14-32-54/h1,3-12,15-30H,2,13-14,31-32H2
InChIKeyIHIPOMLMAFXDPO-UHFFFAOYSA-N
XLogP14.34
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-spiro[3-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-24,1'-cyclohexane]-3-yl-[1]benzofuro[3,2-d]pyrimidine
CID 154962828
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
2-(3-azaheptacyclo[14.10.1.02,14.04,13.05,10.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaen-3-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 163427482
2-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
4-phenyl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 131980171
28-(4-dibenzofuran-4-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 131980150
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258450
2-(4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaen-15-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162770220
28-(3-naphthalen-2-ylquinoxalin-2-yl)spiro[28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene-3,1'-cyclohexane]
CID 154962978
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
2-[2-(9-phenylfluoren-9-yl)carbazol-9-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 138746294
5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 177045416

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine (CID 154963034) is 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5c6ccccc6ccc5c5c6c(c7ccccc7c54)-c4ccccc4C64CCCCC4)nc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is IHIPOMLMAFXDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3O/c1-3-15-33(16-4-1)34-25-27-36(28-26-34)48-52-49(41-22-10-12-24-44(41)58-52)56-53(55-48)57-50-37-18-6-5-17-35(37)29-30-42(50)46-47-45(38-19-7-8-20-39(38)51(46)57)40-21-9-11-23-43(40)54(47)31-13-2-14-32-54/h1,3-12,15-30H,2,13-14,31-32H2.
What are the key properties of 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine?
4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 743.91 g/mol, XLogP of 14.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-2-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]-18-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 154963034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).