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

C50H28N4O — CID 130258771

IUPAC4-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

SMILESc1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccc6ccccc6c3)c3oc6ccccc6c3n2)c45)cc1

InChIInChI=1S/C50H28N4O/c1-2-12-29(13-3-1)32-24-25-41-38(27-32)44-42(28-37-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)45(44)48(37)53)54(41)50-51-46(33-23-22-30-14-4-5-15-31(30)26-33)49-47(52-50)36-18-8-11-21-43(36)55-49/h1-28H

InChIKeyUZEYAKJLWHUMDJ-UHFFFAOYSA-N

MW700.80 g/mol

LogP13.11

Rot. Bonds3

About 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

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 (PubChem CID 130258771) has the molecular formula C50H28N4O and a molecular weight of 700.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	130258771
Molecular Formula	C50H28N4O
Molecular Weight	700.80 g/mol
Exact Mass	700.23
IUPAC Name	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
SMILES	c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccc6ccccc6c3)c3oc6ccccc6c3n2)c45)cc1
InChI	InChI=1S/C50H28N4O/c1-2-12-29(13-3-1)32-24-25-41-38(27-32)44-42(28-37-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)45(44)48(37)53)54(41)50-51-46(33-23-22-30-14-4-5-15-31(30)26-33)49-47(52-50)36-18-8-11-21-43(36)55-49/h1-28H
InChIKey	UZEYAKJLWHUMDJ-UHFFFAOYSA-N
XLogP	13.11
TPSA	48.26 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccc6ccccc6c3)c3oc6ccccc6c3n2)c45)cc1.

What is the InChIKey of 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?

The InChIKey is UZEYAKJLWHUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O/c1-2-12-29(13-3-1)32-24-25-41-38(27-32)44-42(28-37-34-16-6-9-19-39(34)53-40-20-10-7-17-35(40)45(44)48(37)53)54(41)50-51-46(33-23-22-30-14-4-5-15-31(30)26-33)49-47(52-50)36-18-8-11-21-43(36)55-49/h1-28H.

What are the key properties of 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?

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 has a molecular weight of 700.80 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 130258771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).