2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine

C50H27N5O — CID 130259884

IUPAC2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nc(-n6c7ccccc7c7ccccc76)nc6c3oc3ccccc36)c21)c45
InChIInChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-8-20-38(32)53-41-23-11-6-18-34(41)43(46(36)53)47(37)55(45(29)33)49-48-44(35-19-7-12-24-42(35)56-48)51-50(52-49)54-39-21-9-3-15-30(39)31-16-4-10-22-40(31)54/h1-27H
InChIKeyWYJQXGMMBXUAJJ-UHFFFAOYSA-N
MW713.80 g/mol
LogP12.87
Rot. Bonds2

About 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine

2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130259884) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130259884
Molecular FormulaC50H27N5O
Molecular Weight713.80 g/mol
Exact Mass713.22
IUPAC Name2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nc(-n6c7ccccc7c7ccccc76)nc6c3oc3ccccc36)c21)c45
InChIInChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-8-20-38(32)53-41-23-11-6-18-34(41)43(46(36)53)47(37)55(45(29)33)49-48-44(35-19-7-12-24-42(35)56-48)51-50(52-49)54-39-21-9-3-15-30(39)31-16-4-10-22-40(31)54/h1-27H
InChIKeyWYJQXGMMBXUAJJ-UHFFFAOYSA-N
XLogP12.87
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-carbazol-9-yl-2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130259399
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
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
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157103090
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
3-(4-carbazol-9-ylphthalazin-1-yl)-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-tetradecaene
CID 130258446
4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258631
2-[19-[10-[4-[19-[6-[4-(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)quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]quinazolin-2-yl]phenanthren-3-yl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 138708879
2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159196596
2-carbazol-9-yl-4-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130260413
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;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]benzothiolo[3,2-d]pyrimidine;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-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159919595
28-(4-benzo[c]carbazol-7-yldibenzofuran-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine;2-carbazol-9-yl-4-(12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaen-28-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158581734

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine (CID 130259884) is 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c3cc4c5ccccc5n5c6ccccc6c(c3n(-c3nc(-n6c7ccccc7c7ccccc76)nc6c3oc3ccccc36)c21)c45.
What is the InChIKey of 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is WYJQXGMMBXUAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-33-37-27-36-32-17-5-8-20-38(32)53-41-23-11-6-18-34(41)43(46(36)53)47(37)55(45(29)33)49-48-44(35-19-7-12-24-42(35)56-48)51-50(52-49)54-39-21-9-3-15-30(39)31-16-4-10-22-40(31)54/h1-27H.
What are the key properties of 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine?
2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 713.80 g/mol, XLogP of 12.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-4-(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)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130259884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).