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

C50H27N5O — CID 130259399

IUPAC4-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
SMILESc1ccc2c(c1)ccc1c3c4c5ccccc5n5c6ccccc6c(cc3n(-c3nc(-n6c7ccccc7c7ccccc76)c6oc7ccccc7c6n3)c21)c45
InChIInChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-35-43-41(27-36-32-17-5-8-20-37(32)53-40-23-11-6-18-33(40)44(43)47(36)53)55(46(29)35)50-51-45-34-19-7-12-24-42(34)56-48(45)49(52-50)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54/h1-27H
InChIKeySDYAGCKWDMAPRS-UHFFFAOYSA-N
MW713.80 g/mol
LogP12.87
Rot. Bonds2

About 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

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 (PubChem CID 130259399) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID130259399
Molecular FormulaC50H27N5O
Molecular Weight713.80 g/mol
Exact Mass713.22
IUPAC Name4-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
SMILESc1ccc2c(c1)ccc1c3c4c5ccccc5n5c6ccccc6c(cc3n(-c3nc(-n6c7ccccc7c7ccccc76)c6oc7ccccc7c6n3)c21)c45
InChIInChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-35-43-41(27-36-32-17-5-8-20-37(32)53-40-23-11-6-18-33(40)44(43)47(36)53)55(46(29)35)50-51-45-34-19-7-12-24-42(34)56-48(45)49(52-50)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54/h1-27H
InChIKeySDYAGCKWDMAPRS-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 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 with MolForge

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Related Compounds

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
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-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[c]carbazol-7-yl-4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160630171
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)-4-(4-phenylcyclohexa-2,4-dien-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 134404131
4-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130258760
4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 138708681
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)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;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)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;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)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161229110
4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 159882796
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
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-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549
2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-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(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-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(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 138708814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)ccc1c3c4c5ccccc5n5c6ccccc6c(cc3n(-c3nc(-n6c7ccccc7c7ccccc76)c6oc7ccccc7c6n3)c21)c45.
What is the InChIKey of 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?
The InChIKey is SDYAGCKWDMAPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c1-2-14-29-28(13-1)25-26-35-43-41(27-36-32-17-5-8-20-37(32)53-40-23-11-6-18-33(40)44(43)47(36)53)55(46(29)35)50-51-45-34-19-7-12-24-42(34)56-48(45)49(52-50)54-38-21-9-3-15-30(38)31-16-4-10-22-39(31)54/h1-27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 130259399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).