4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C46H28N4O — CID 130333838

IUPAC4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-3-14-29(15-4-1)42-45-43(36-22-9-12-25-40(36)51-45)48-46(47-42)30-16-13-19-32(28-30)50-37-23-10-7-20-33(37)34-26-27-39-41(44(34)50)35-21-8-11-24-38(35)49(39)31-17-5-2-6-18-31/h1-28H
InChIKeyGJXKYEVWVHIRAA-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130333838) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130333838
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-3-14-29(15-4-1)42-45-43(36-22-9-12-25-40(36)51-45)48-46(47-42)30-16-13-19-32(28-30)50-37-23-10-7-20-33(37)34-26-27-39-41(44(34)50)35-21-8-11-24-38(35)49(39)31-17-5-2-6-18-31/h1-28H
InChIKeyGJXKYEVWVHIRAA-UHFFFAOYSA-N
XLogP11.90
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
2-(3-carbazol-9-ylphenyl)-4-[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130222634
15-phenyl-24-[3-(4-phenylquinazolin-2-yl)phenyl]-6-oxa-15,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 126678036
4-phenyl-15-[3-(4-phenylquinazolin-2-yl)phenyl]-24-oxa-4,15-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678197
15-(4-phenylphenyl)-24-[3-(4-phenylquinazolin-2-yl)phenyl]-4-oxa-15,24-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),18,20,22,26-dodecaene
CID 126678353
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 169014428
5-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 169014315
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
14-(2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidin-8-yl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134393745
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592787

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 130333838) is 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)c3)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GJXKYEVWVHIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-3-14-29(15-4-1)42-45-43(36-22-9-12-25-40(36)51-45)48-46(47-42)30-16-13-19-32(28-30)50-37-23-10-7-20-33(37)34-26-27-39-41(44(34)50)35-21-8-11-24-38(35)49(39)31-17-5-2-6-18-31/h1-28H.
What are the key properties of 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 652.76 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130333838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).