7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine

C66H47N3O2 — CID 143904808

IUPAC7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine
SMILESCC1=C(c2ccccc2)C=C(c2cccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6cccc(C7C=C(c8ccccc8)N=C(c8ccccc8)N7)c6)cc5oc43)c2)N=C(c2ccccc2)C1C
InChIInChI=1S/C66H47N3O2/c1-41-42(2)63(45-21-11-5-12-22-45)67-58(39-57(41)43-17-7-3-8-18-43)51-27-15-25-47(35-51)49-29-31-53-55-33-34-56-54-32-30-50(38-62(54)71-65(56)64(55)70-61(53)37-49)48-26-16-28-52(36-48)60-40-59(44-19-9-4-10-20-44)68-66(69-60)46-23-13-6-14-24-46/h3-40,42,60H,1-2H3,(H,68,69)
InChIKeySECWZINOSFFNJP-UHFFFAOYSA-N
MW914.12 g/mol
LogP16.91
Rot. Bonds8

About 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine

7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine (PubChem CID 143904808) has the molecular formula C66H47N3O2 and a molecular weight of 914.12 g/mol. Its IUPAC name is 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine.

Molecular Properties

Compound Name7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine
PubChem CID143904808
Molecular FormulaC66H47N3O2
Molecular Weight914.12 g/mol
Exact Mass913.37
IUPAC Name7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine
SMILESCC1=C(c2ccccc2)C=C(c2cccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6cccc(C7C=C(c8ccccc8)N=C(c8ccccc8)N7)c6)cc5oc43)c2)N=C(c2ccccc2)C1C
InChIInChI=1S/C66H47N3O2/c1-41-42(2)63(45-21-11-5-12-22-45)67-58(39-57(41)43-17-7-3-8-18-43)51-27-15-25-47(35-51)49-29-31-53-55-33-34-56-54-32-30-50(38-62(54)71-65(56)64(55)70-61(53)37-49)48-26-16-28-52(36-48)60-40-59(44-19-9-4-10-20-44)68-66(69-60)46-23-13-6-14-24-46/h3-40,42,60H,1-2H3,(H,68,69)
InChIKeySECWZINOSFFNJP-UHFFFAOYSA-N
XLogP16.91
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.12
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine with MolForge

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Related Compounds

4-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-2,6-diphenyl-1,6-dihydropyrimidine
CID 143904743
2-(7-dibenzofuran-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,6-dihydropyrimidine
CID 166961446
4-naphtho[1,2-b][1]benzofuran-9-yl-2-phenyl-6-[4-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]naphthalen-1-yl]-1,6-dihydropyrimidine
CID 174304671
7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
CID 137307548
16-[3-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 137047687
4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine
CID 137181454
N-[4-[1-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 166974617
2,6-diphenyl-4-[3-[3-(8-triphenylen-2-yldibenzofuran-3-yl)phenyl]phenyl]-1,2-dihydro-1,3,5-triazine
CID 146407693
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]-6,7-dihydrodibenzofuran-4-yl]-1,6-dihydropyrimidine
CID 170366115
2,4-diphenyl-6-[9-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-5-yl]-1,3,5-triazine
CID 167143892
4-[3-[3-(3-naphtho[2,3-b][1]benzofuran-3-ylphenyl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134299619

Frequently Asked Questions

What is the IUPAC name of 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine?
The IUPAC name of 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine (CID 143904808) is 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine.
What is the SMILES notation for 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine?
The canonical SMILES for 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine is CC1=C(c2ccccc2)C=C(c2cccc(-c3ccc4c(c3)oc3c4ccc4c5ccc(-c6cccc(C7C=C(c8ccccc8)N=C(c8ccccc8)N7)c6)cc5oc43)c2)N=C(c2ccccc2)C1C.
What is the InChIKey of 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine?
The InChIKey is SECWZINOSFFNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N3O2/c1-41-42(2)63(45-21-11-5-12-22-45)67-58(39-57(41)43-17-7-3-8-18-43)51-27-15-25-47(35-51)49-29-31-53-55-33-34-56-54-32-30-50(38-62(54)71-65(56)64(55)70-61(53)37-49)48-26-16-28-52(36-48)60-40-59(44-19-9-4-10-20-44)68-66(69-60)46-23-13-6-14-24-46/h3-40,42,60H,1-2H3,(H,68,69).
What are the key properties of 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine?
7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine has a molecular weight of 914.12 g/mol, XLogP of 16.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-3,4-dimethyl-2,5-diphenyl-3H-azepine is sourced from PubChem (CID 143904808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).