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

C42H22N4O — CID 162770220

IUPAC2-(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
SMILESc1ccc(-c2nc(-n3c4ccc5ccc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C42H22N4O/c1-2-9-25(10-3-1)38-41-39(28-13-5-7-16-33(28)47-41)44-42(43-38)46-31-21-19-24-18-17-23-11-8-15-30-34(23)35(24)36(31)37-32(46)22-20-27-26-12-4-6-14-29(26)45(30)40(27)37/h1-22H
InChIKeyIGOUSQYBCXDRNK-UHFFFAOYSA-N
MW598.67 g/mol
LogP10.88
Rot. Bonds2

About 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

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 (PubChem CID 162770220) has the molecular formula C42H22N4O and a molecular weight of 598.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID162770220
Molecular FormulaC42H22N4O
Molecular Weight598.67 g/mol
Exact Mass598.18
IUPAC Name2-(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
SMILESc1ccc(-c2nc(-n3c4ccc5ccc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C42H22N4O/c1-2-9-25(10-3-1)38-41-39(28-13-5-7-16-33(28)47-41)44-42(43-38)46-31-21-19-24-18-17-23-11-8-15-30-34(23)35(24)36(31)37-32(46)22-20-27-26-12-4-6-14-29(26)45(30)40(27)37/h1-22H
InChIKeyIGOUSQYBCXDRNK-UHFFFAOYSA-N
XLogP10.88
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

15-[4-(4-phenylphenyl)quinazolin-2-yl]-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-tridecaene
CID 148877399
10-(4-phenylbenzo[h]quinazolin-2-yl)-15-oxa-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271816
4-(9-naphthalen-2-ylcarbazol-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 167271730
4-naphthalen-2-yl-2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130258771
4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 167271742
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-(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)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258450
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-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 155283266
2-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 137433908
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[3,2-d]pyrimidine
CID 163664957
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-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaen-13-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 130258549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-n3c4ccc5ccc6cccc7c6c5c4c4c3ccc3c5ccccc5n7c34)nc3c2oc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is IGOUSQYBCXDRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4O/c1-2-9-25(10-3-1)38-41-39(28-13-5-7-16-33(28)47-41)44-42(43-38)46-31-21-19-24-18-17-23-11-8-15-30-34(23)35(24)36(31)37-32(46)22-20-27-26-12-4-6-14-29(26)45(30)40(27)37/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 598.67 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-(4,15-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 is sourced from PubChem (CID 162770220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).