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

C56H31N5O — CID 130258931

IUPAC4-(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
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7c8ccc9ccccc9c8n8c9ccccc9c(c65)c78)c5c(n4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-44-22-10-6-18-36(44)38-28-27-33(30-47(38)59)54-57-55(50-41-21-9-13-25-48(41)62-56(50)58-54)61-45-23-11-7-19-37(45)42-31-43-39-29-26-32-14-4-5-17-35(32)51(39)60-46-24-12-8-20-40(46)49(52(43)60)53(42)61/h1-31H
InChIKeyOMQIIINUSKXBKV-UHFFFAOYSA-N
MW789.90 g/mol
LogP14.54
Rot. Bonds3

About 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

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 (PubChem CID 130258931) has the molecular formula C56H31N5O and a molecular weight of 789.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID130258931
Molecular FormulaC56H31N5O
Molecular Weight789.90 g/mol
Exact Mass789.25
IUPAC Name4-(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
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7c8ccc9ccccc9c8n8c9ccccc9c(c65)c78)c5c(n4)oc4ccccc45)cc32)cc1
InChIInChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-44-22-10-6-18-36(44)38-28-27-33(30-47(38)59)54-57-55(50-41-21-9-13-25-48(41)62-56(50)58-54)61-45-23-11-7-19-37(45)42-31-43-39-29-26-32-14-4-5-17-35(32)51(39)60-46-24-12-8-20-40(46)49(52(43)60)53(42)61/h1-31H
InChIKeyOMQIIINUSKXBKV-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-(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 with MolForge

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Related Compounds

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
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
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-(12,21-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)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259999
4-iodo-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 134403705
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-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
12-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164954211
3-(4-carbazol-9-ylphthalazin-1-yl)-15-[6-[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)phthalazin-1-yl]-9-phenylcarbazol-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13(18),14,16,20(29),21,23,25,27-tetradecaene
CID 130266635
4-(5-phenyl-8-azaheptacyclo[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)-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259170
2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 164829523
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3ccc(-c4nc(-n5c6ccccc6c6cc7c8ccc9ccccc9c8n8c9ccccc9c(c65)c78)c5c(n4)oc4ccccc45)cc32)cc1.
What is the InChIKey of 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?
The InChIKey is OMQIIINUSKXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31N5O/c1-2-15-34(16-3-1)59-44-22-10-6-18-36(44)38-28-27-33(30-47(38)59)54-57-55(50-41-21-9-13-25-48(41)62-56(50)58-54)61-45-23-11-7-19-37(45)42-31-43-39-29-26-32-14-4-5-17-35(32)51(39)60-46-24-12-8-20-40(46)49(52(43)60)53(42)61/h1-31H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 130258931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).