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

C50H33N3O2 — CID 137047687

IUPAC16-[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
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cccc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)Oc3cc4ccccc4cc3O5)c2)c1
InChIInChI=1S/C50H33N3O2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-24-10-9-23-40(44)41-25-26-45-49(48(41)53)55-47-30-37-18-8-7-17-36(37)29-46(47)54-45/h1-31,43H,(H,51,52)
InChIKeyRZOZBXZFDNDTPG-UHFFFAOYSA-N
MW707.83 g/mol
LogP12.63
Rot. Bonds5

About 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

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 (PubChem CID 137047687) has the molecular formula C50H33N3O2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-[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
PubChem CID137047687
Molecular FormulaC50H33N3O2
Molecular Weight707.83 g/mol
Exact Mass707.26
IUPAC Name16-[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
SMILESC1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cccc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)Oc3cc4ccccc4cc3O5)c2)c1
InChIInChI=1S/C50H33N3O2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-24-10-9-23-40(44)41-25-26-45-49(48(41)53)55-47-30-37-18-8-7-17-36(37)29-46(47)54-45/h1-31,43H,(H,51,52)
InChIKeyRZOZBXZFDNDTPG-UHFFFAOYSA-N
XLogP12.63
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.83
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

20-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-7-phenyl-7,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,5,8,11,14,16,18-nonaene
CID 144645274
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-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 121442241
16-[3-(1-methyl-4,6-diphenyl-2H-1,3,5-triazin-2-yl)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 145110153
24-[3-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]phenyl]-2,13-dioxa-24-azahexacyclo[12.11.0.03,12.04,9.017,25.018,23]pentacosa-1(14),3(12),4,6,8,10,15,17(25),18,20,22-undecaene
CID 163543654
7-[4-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]-3-phenanthren-2-ylbenzo[c]carbazole
CID 137214905
12-[2,6-bis(3-naphthalen-2-ylphenyl)-1,2-dihydropyridin-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 130183998
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
10-[4-[4-(2,6-diphenyl-1,6-dihydropyrimidin-4-yl)phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 163455367
12-[9-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 167200852
11-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 162498267
12-[4-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]phenyl]-15,15-dimethyl-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 137226759
7-[4-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3-phenanthren-3-ylbenzo[c]carbazole
CID 137214899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=C(c2ccccc2)N=C(c2ccccc2)NC1c1cccc(-c2cccc(-n3c4ccccc4c4ccc5c(c43)Oc3cc4ccccc4cc3O5)c2)c1.
What is the InChIKey of 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?
The InChIKey is RZOZBXZFDNDTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O2/c1-3-13-32(14-4-1)42-31-43(52-50(51-42)33-15-5-2-6-16-33)38-21-11-19-34(27-38)35-20-12-22-39(28-35)53-44-24-10-9-23-40(44)41-25-26-45-49(48(41)53)55-47-30-37-18-8-7-17-36(37)29-46(47)54-45/h1-31,43H,(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 707.83 g/mol, XLogP of 12.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137047687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).