2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine

C42H24N4O — CID 164829523

IUPAC2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3nc(-n4c5ccccc5c5ccc6ccccc6c54)c4c(n3)oc3ccccc34)c21
InChIInChI=1S/C42H24N4O/c1-3-13-27-25(11-1)21-23-31-29-15-5-8-18-34(29)45(38(27)31)40-37-33-17-7-10-20-36(33)47-41(37)44-42(43-40)46-35-19-9-6-16-30(35)32-24-22-26-12-2-4-14-28(26)39(32)46/h1-24H
InChIKeyADDFGPORIXEDEJ-UHFFFAOYSA-N
MW600.68 g/mol
LogP10.88
Rot. Bonds2

About 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine

2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 164829523) has the molecular formula C42H24N4O and a molecular weight of 600.68 g/mol. Its IUPAC name is 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID164829523
Molecular FormulaC42H24N4O
Molecular Weight600.68 g/mol
Exact Mass600.20
IUPAC Name2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c3ccccc3n(-c3nc(-n4c5ccccc5c5ccc6ccccc6c54)c4c(n3)oc3ccccc34)c21
InChIInChI=1S/C42H24N4O/c1-3-13-27-25(11-1)21-23-31-29-15-5-8-18-34(29)45(38(27)31)40-37-33-17-7-10-20-36(33)47-41(37)44-42(43-40)46-35-19-9-6-16-30(35)32-24-22-26-12-2-4-14-28(26)39(32)46/h1-24H
InChIKeyADDFGPORIXEDEJ-UHFFFAOYSA-N
XLogP10.88
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 155283193
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-(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-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
11-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)quinoxalin-2-yl]benzo[a]carbazole
CID 167289437
2-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[3,2-c]carbazol-5-yl]-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 163430992
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
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
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[a]carbazole
CID 164847730
4-phenyl-2-(12-pyren-1-ylindolo[3,2-c]carbazol-5-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163619640
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 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 164829523) is 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)ccc1c3ccccc3n(-c3nc(-n4c5ccccc5c5ccc6ccccc6c54)c4c(n3)oc3ccccc34)c21.
What is the InChIKey of 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is ADDFGPORIXEDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O/c1-3-13-27-25(11-1)21-23-31-29-15-5-8-18-34(29)45(38(27)31)40-37-33-17-7-10-20-36(33)47-41(37)44-42(43-40)46-35-19-9-6-16-30(35)32-24-22-26-12-2-4-14-28(26)39(32)46/h1-24H.
What are the key properties of 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine?
2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 600.68 g/mol, XLogP of 10.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzo[a]carbazol-11-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 164829523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).