2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene

C85H48ClN5O4 — CID 158655937

IUPAC2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
SMILESClc1nc(-c2ccccc2)c2c(n1)oc1ccccc12.c1ccc(-c2nc(-n3c4ccc5c6cc7ccccc7cc6oc5c4c4ccc5ccccc5c43)nc3oc4ccccc4c23)cc1.c1ccc2cc3c(cc2c1)oc1c2c(ccc13)Cc1c-2ccc2ccccc12
InChIInChI=1S/C42H23N3O2.C27H16O.C16H9ClN2O/c1-2-11-25(12-3-1)38-37-30-16-8-9-17-34(30)47-41(37)44-42(43-38)45-33-21-20-29-32-22-26-13-4-5-14-27(26)23-35(32)46-40(29)36(33)31-19-18-24-10-6-7-15-28(24)39(31)45;1-2-7-18-15-25-24(13-17(18)6-1)22-12-10-19-14-23-20-8-4-3-5-16(20)9-11-21(23)26(19)27(22)28-25;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-23H;1-13,15H,14H2;1-9H
InChIKeyICDGHBDKJLJLDX-UHFFFAOYSA-N
MW1238.80 g/mol
LogP23.51
Rot. Bonds3

About 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene

2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene (PubChem CID 158655937) has the molecular formula C85H48ClN5O4 and a molecular weight of 1238.80 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
PubChem CID158655937
Molecular FormulaC85H48ClN5O4
Molecular Weight1238.80 g/mol
Exact Mass1237.34
IUPAC Name2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
SMILESClc1nc(-c2ccccc2)c2c(n1)oc1ccccc12.c1ccc(-c2nc(-n3c4ccc5c6cc7ccccc7cc6oc5c4c4ccc5ccccc5c43)nc3oc4ccccc4c23)cc1.c1ccc2cc3c(cc2c1)oc1c2c(ccc13)Cc1c-2ccc2ccccc12
InChIInChI=1S/C42H23N3O2.C27H16O.C16H9ClN2O/c1-2-11-25(12-3-1)38-37-30-16-8-9-17-34(30)47-41(37)44-42(43-38)45-33-21-20-29-32-22-26-13-4-5-14-27(26)23-35(32)46-40(29)36(33)31-19-18-24-10-6-7-15-28(24)39(31)45;1-2-7-18-15-25-24(13-17(18)6-1)22-12-10-19-14-23-20-8-4-3-5-16(20)9-11-21(23)26(19)27(22)28-25;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-23H;1-13,15H,14H2;1-9H
InChIKeyICDGHBDKJLJLDX-UHFFFAOYSA-N
XLogP23.51
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.80
LogP ≤ 523.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 160933845
28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
CID 158655938
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;13-(1-phenylbenzo[f]quinazolin-3-yl)spiro[13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-28,9'-fluorene];13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;9-phenyl-14-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 158480443
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-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 155283193
12-[4-naphtho[1,2-b][1]benzofuran-6-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163629647
2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 118543898
22-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621638
2-chloro-4-(4-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 118544087
2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 130259999
24-(4-naphthalen-2-yl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593131
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-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821324

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The IUPAC name of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene (CID 158655937) is 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene is Clc1nc(-c2ccccc2)c2c(n1)oc1ccccc12.c1ccc(-c2nc(-n3c4ccc5c6cc7ccccc7cc6oc5c4c4ccc5ccccc5c43)nc3oc4ccccc4c23)cc1.c1ccc2cc3c(cc2c1)oc1c2c(ccc13)Cc1c-2ccc2ccccc12.
What is the InChIKey of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The InChIKey is ICDGHBDKJLJLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3O2.C27H16O.C16H9ClN2O/c1-2-11-25(12-3-1)38-37-30-16-8-9-17-34(30)47-41(37)44-42(43-38)45-33-21-20-29-32-22-26-13-4-5-14-27(26)23-35(32)46-40(29)36(33)31-19-18-24-10-6-7-15-28(24)39(31)45;1-2-7-18-15-25-24(13-17(18)6-1)22-12-10-19-14-23-20-8-4-3-5-16(20)9-11-21(23)26(19)27(22)28-25;17-16-18-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)20-15(13)19-16/h1-23H;1-13,15H,14H2;1-9H.
What are the key properties of 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene has a molecular weight of 1238.80 g/mol, XLogP of 23.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene;13-(4-phenyl-[1]benzofuro[2,3-d]pyrimidin-2-yl)-28-oxa-13-azaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 158655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).