7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene

C45H32N4O — CID 163449450

IUPAC7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene
SMILESC1=C(c2ccccc2)CCC(C2N=C(c3ccccc3)C=C(n3c4cc5ccccc5cc4c4ccc5nc(-c6ccccc6)oc5c43)N2)=C1
InChIInChI=1S/C45H32N4O/c1-4-12-29(13-5-1)30-20-22-32(23-21-30)44-46-39(31-14-6-2-7-15-31)28-41(48-44)49-40-27-35-19-11-10-18-34(35)26-37(40)36-24-25-38-43(42(36)49)50-45(47-38)33-16-8-3-9-17-33/h1-20,22,24-28,44,48H,21,23H2
InChIKeyBFJIINYQNIGDDZ-UHFFFAOYSA-N
MW644.78 g/mol
LogP10.78
Rot. Bonds5

About 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene

7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene (PubChem CID 163449450) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene.

Molecular Properties

Compound Name7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene
PubChem CID163449450
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene
SMILESC1=C(c2ccccc2)CCC(C2N=C(c3ccccc3)C=C(n3c4cc5ccccc5cc4c4ccc5nc(-c6ccccc6)oc5c43)N2)=C1
InChIInChI=1S/C45H32N4O/c1-4-12-29(13-5-1)30-20-22-32(23-21-30)44-46-39(31-14-6-2-7-15-31)28-41(48-44)49-40-27-35-19-11-10-18-34(35)26-37(40)36-24-25-38-43(42(36)49)50-45(47-38)33-16-8-3-9-17-33/h1-20,22,24-28,44,48H,21,23H2
InChIKeyBFJIINYQNIGDDZ-UHFFFAOYSA-N
XLogP10.78
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene 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

14-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-28-oxa-14-azaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21,23,25-tridecaene
CID 145384335
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene
CID 135169755
28-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 145377405
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.013,18]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene
CID 135169703
12-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 166917485
11-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-3-phenyl-3,11-diazapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144605694
2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 170411146
4,6-diphenyl-2-[4-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzofuran-2-yl]-1,2-dihydropyrimidine
CID 156553980
5-[6-(4,6-dinaphthalen-2-yl-1,2-dihydropyrimidin-2-yl)-7,8-dihydronaphthalen-2-yl]benzo[b]carbazole
CID 166750474
2-phenyl-10-[4-(9-phenylcarbazol-1-yl)anthracen-9-yl]naphtho[2,1-g][1,3]benzoxazole
CID 164840362
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene
CID 135169606
2-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)-4,7,8-triphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 146181769

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene?
The IUPAC name of 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene (CID 163449450) is 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene.
What is the SMILES notation for 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene?
The canonical SMILES for 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene is C1=C(c2ccccc2)CCC(C2N=C(c3ccccc3)C=C(n3c4cc5ccccc5cc4c4ccc5nc(-c6ccccc6)oc5c43)N2)=C1.
What is the InChIKey of 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene?
The InChIKey is BFJIINYQNIGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4O/c1-4-12-29(13-5-1)30-20-22-32(23-21-30)44-46-39(31-14-6-2-7-15-31)28-41(48-44)49-40-27-35-19-11-10-18-34(35)26-37(40)36-24-25-38-43(42(36)49)50-45(47-38)33-16-8-3-9-17-33/h1-20,22,24-28,44,48H,21,23H2.
What are the key properties of 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene?
7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene has a molecular weight of 644.78 g/mol, XLogP of 10.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-11-[4-phenyl-2-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrimidin-6-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene is sourced from PubChem (CID 163449450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).