4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine

C56H31N5O — CID 130260269

IUPAC4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8n8c9ccccc9c(cc65)c78)c5c(n4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-42-22-10-6-18-36(42)38-28-26-33(30-46(38)59)54-57-55(51-40-21-9-13-25-48(40)62-56(51)58-54)61-45-29-27-32-14-4-5-17-35(32)49(45)52-47(61)31-41-37-19-7-11-23-43(37)60-44-24-12-8-20-39(44)50(52)53(41)60/h1-31H
InChIKeyPHCXJBAXUDYGPJ-UHFFFAOYSA-N
MW789.90 g/mol
LogP14.54
Rot. Bonds3

About 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine

4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 130260269) has the molecular formula C56H31N5O and a molecular weight of 789.90 g/mol. Its IUPAC name is 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID130260269
Molecular FormulaC56H31N5O
Molecular Weight789.90 g/mol
Exact Mass789.25
IUPAC Name4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8n8c9ccccc9c(cc65)c78)c5c(n4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-42-22-10-6-18-36(42)38-28-26-33(30-46(38)59)54-57-55(51-40-21-9-13-25-48(40)62-56(51)58-54)61-45-29-27-32-14-4-5-17-35(32)49(45)52-47(61)31-41-37-19-7-11-23-43(37)60-44-24-12-8-20-39(44)50(52)53(41)60/h1-31H
InChIKeyPHCXJBAXUDYGPJ-UHFFFAOYSA-N
XLogP14.54
TPSA53.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 514.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258931
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 161201220
4-carbazol-9-yl-2-[5-(4-phenylphenyl)-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),17,19,21-dodecaen-23-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 138708831
13-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259796
2-naphthalen-2-yl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130258997
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)-2-naphthalen-2-yl-[1]benzofuro[2,3-d]pyrimidine;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)-2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine;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)-2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 160601783
2-phenyl-4-(5-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-17-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259217
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163454838
4-iodo-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 134403705
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-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
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

Frequently Asked Questions

What is the IUPAC name of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 130260269) is 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccc7ccccc7c6c6c7c8ccccc8n8c9ccccc9c(cc65)c78)c5c(n4)oc4ccccc45)cc32)cc1.
What is the InChIKey of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is PHCXJBAXUDYGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-42-22-10-6-18-36(42)38-28-26-33(30-46(38)59)54-57-55(51-40-21-9-13-25-48(40)62-56(51)58-54)61-45-29-27-32-14-4-5-17-35(32)49(45)52-47(61)31-41-37-19-7-11-23-43(37)60-44-24-12-8-20-39(44)50(52)53(41)60/h1-31H.
What are the key properties of 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine?
4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 789.90 g/mol, XLogP of 14.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 130260269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).