4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine

C33H19N5O — CID 146300923

IUPAC4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5nc6ccccc6n5cc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C33H19N5O/c1-2-10-20(11-3-1)30-32-31(22-13-5-9-17-28(22)39-32)36-33(35-30)38-25-15-7-4-12-21(25)23-18-29-34-24-14-6-8-16-26(24)37(29)19-27(23)38/h1-19H
InChIKeyWDCNKSJKMWJNQZ-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.94
Rot. Bonds2

About 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146300923) has the molecular formula C33H19N5O and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146300923
Molecular FormulaC33H19N5O
Molecular Weight501.55 g/mol
Exact Mass501.16
IUPAC Name4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc5nc6ccccc6n5cc43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C33H19N5O/c1-2-10-20(11-3-1)30-32-31(22-13-5-9-17-28(22)39-32)36-33(35-30)38-25-15-7-4-12-21(25)23-18-29-34-24-14-6-8-16-26(24)37(29)19-27(23)38/h1-19H
InChIKeyWDCNKSJKMWJNQZ-UHFFFAOYSA-N
XLogP7.94
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 153391188
2,8-di(carbazol-9-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394265
2-(1,28-diazaoctacyclo[16.13.1.02,7.08,13.014,32.019,31.021,29.022,27]dotriaconta-2,4,6,8,10,12,14,16,18(32),19(31),20,22,24,26,29-pentadecaen-28-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 167185289
16-carbazol-9-yl-9-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335747
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130333882
4-(2-carbazol-9-ylphenyl)-2-(3,6-diphenylcarbazol-9-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 177271581
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
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-phenyl-2-[3-(21-phenyl-8-thia-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167138101
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 146300923) is 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4cc5nc6ccccc6n5cc43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is WDCNKSJKMWJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5O/c1-2-10-20(11-3-1)30-32-31(22-13-5-9-17-28(22)39-32)36-33(35-30)38-25-15-7-4-12-21(25)23-18-29-34-24-14-6-8-16-26(24)37(29)19-27(23)38/h1-19H.
What are the key properties of 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 501.55 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(3,10,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).