4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C46H28N4O — CID 130333967

IUPAC4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-3-15-29(16-4-1)43-45-44(34-22-10-14-26-40(34)51-45)48-46(47-43)33-21-9-13-25-37(33)50-36-24-12-8-20-32(36)42-39(50)28-27-38-41(42)31-19-7-11-23-35(31)49(38)30-17-5-2-6-18-30/h1-28H
InChIKeyKGPDKGJWKCZSRD-UHFFFAOYSA-N
MW652.76 g/mol
LogP11.90
Rot. Bonds4

About 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130333967) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID130333967
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-3-15-29(16-4-1)43-45-44(34-22-10-14-26-40(34)51-45)48-46(47-43)33-21-9-13-25-37(33)50-36-24-12-8-20-32(36)42-39(50)28-27-38-41(42)31-19-7-11-23-35(31)49(38)30-17-5-2-6-18-30/h1-28H
InChIKeyKGPDKGJWKCZSRD-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

Analyze 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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
2-phenyl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-11-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 122634799
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147552251
4-phenyl-2-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 130333838
4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
CID 155159159
2,4-diphenyl-9-(19-phenyl-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 171619977
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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
4-[9-[2-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174273028
14-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-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 130333981
carbanide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 159261054
9-phenyl-14-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155158767

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 130333967) is 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is KGPDKGJWKCZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-3-15-29(16-4-1)43-45-44(34-22-10-14-26-40(34)51-45)48-46(47-43)33-21-9-13-25-37(33)50-36-24-12-8-20-32(36)42-39(50)28-27-38-41(42)31-19-7-11-23-35(31)49(38)30-17-5-2-6-18-30/h1-28H.
What are the key properties of 4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-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-[2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130333967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).