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

C33H19N5O — CID 153391188

IUPAC4-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccn5c6ccccc6nc5c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C33H19N5O/c1-2-10-20(11-3-1)28-31-29(23-13-5-9-17-27(23)39-31)36-33(35-28)38-25-15-7-4-12-21(25)22-18-19-37-26-16-8-6-14-24(26)34-32(37)30(22)38/h1-19H
InChIKeyAYWVZRQJUOAVAN-UHFFFAOYSA-N
MW501.55 g/mol
LogP7.94
Rot. Bonds2

About 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

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 (PubChem CID 153391188) 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[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-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
PubChem CID153391188
Molecular FormulaC33H19N5O
Molecular Weight501.55 g/mol
Exact Mass501.16
IUPAC Name4-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
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccn5c6ccccc6nc5c43)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C33H19N5O/c1-2-10-20(11-3-1)28-31-29(23-13-5-9-17-27(23)39-31)36-33(35-28)38-25-15-7-4-12-21(25)22-18-19-37-26-16-8-6-14-24(26)34-32(37)30(22)38/h1-19H
InChIKeyAYWVZRQJUOAVAN-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[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

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
7-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 130333880
12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 126580317
12-(13-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
CID 170371290
2-benzo[b]carbazol-5-yl-4-(3,5-diphenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433546
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
2,8-di(carbazol-9-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134394265
15-phenyl-18-(4-phenylquinazolin-2-yl)-12-oxa-15,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 126679145
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
2-(4,15-diazaoctacyclo[14.12.0.02,14.03,11.04,26.05,10.019,28.022,27]octacosa-1(16),2(14),3(11),5,7,9,12,17,19(28),20,22(27),23,25-tridecaen-15-yl)-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162770220
4-phenyl-3-(4-phenylquinazolin-2-yl)-3,5,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,7,10,12,14-heptaene
CID 153391235

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccccc4c4ccn5c6ccccc6nc5c43)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is AYWVZRQJUOAVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N5O/c1-2-10-20(11-3-1)28-31-29(23-13-5-9-17-27(23)39-31)36-33(35-28)38-25-15-7-4-12-21(25)22-18-19-37-26-16-8-6-14-24(26)34-32(37)30(22)38/h1-19H.
What are the key properties of 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?
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 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[11.7.0.02,10.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-20-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 153391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).