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

C42H27N3O — CID 145384335

IUPAC14-(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
SMILESC1=C(n2c3cc4ccccc4cc3c3cc4oc5c6ccccc6ccc5c4cc32)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C42H27N3O/c1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39/h1-25,42,44H
InChIKeyIBKAAYSZROAJQO-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.59
Rot. Bonds3

About 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

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 (PubChem CID 145384335) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID145384335
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name14-(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
SMILESC1=C(n2c3cc4ccccc4cc3c3cc4oc5c6ccccc6ccc5c4cc32)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C42H27N3O/c1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39/h1-25,42,44H
InChIKeyIBKAAYSZROAJQO-UHFFFAOYSA-N
XLogP10.59
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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

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-(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
9-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphtho[2,3-b][1]benzofuran-4-yl]carbazole
CID 167032691
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
4,6-diphenyl-2-[4-(4-phenylnaphthalen-1-yl)naphtho[2,3-b][1]benzofuran-2-yl]-1,2-dihydropyrimidine
CID 156553980
5-[8-[4-naphthalen-1-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166699432
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
CID 166961182
6-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156553975
6-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 163769407
5-[3-(6-naphthalen-1-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)naphtho[2,3-b][1]benzofuran-1-yl]benzo[b]carbazole
CID 155037880
5-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]benzo[b]carbazole
CID 167347968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(n2c3cc4ccccc4cc3c3cc4oc5c6ccccc6ccc5c4cc32)NC(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IBKAAYSZROAJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c1-3-12-27(13-4-1)36-25-40(44-42(43-36)28-14-5-2-6-15-28)45-37-22-30-17-8-7-16-29(30)21-33(37)34-24-39-35(23-38(34)45)32-20-19-26-11-9-10-18-31(26)41(32)46-39/h1-25,42,44H.
What are the key properties of 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?
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 has a molecular weight of 589.70 g/mol, XLogP of 10.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145384335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).