3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole

C58H35N3O2 — CID 67952805

IUPAC3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc47)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C58H35N3O2/c1-5-13-36(14-6-1)39-21-25-52-44(29-39)45-30-40(22-26-53(45)61(52)43-19-11-4-12-20-43)41-23-27-54-46(31-41)48-33-57-49(34-56(48)62-54)47-32-42(24-28-55(47)63-57)51-35-50(37-15-7-2-8-16-37)59-58(60-51)38-17-9-3-10-18-38/h1-35H
InChIKeyKWNWJSWLYWADQJ-UHFFFAOYSA-N
MW805.94 g/mol
LogP15.71
Rot. Bonds6

About 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole

3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole (PubChem CID 67952805) has the molecular formula C58H35N3O2 and a molecular weight of 805.94 g/mol. Its IUPAC name is 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole.

Molecular Properties

Compound Name3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole
PubChem CID67952805
Molecular FormulaC58H35N3O2
Molecular Weight805.94 g/mol
Exact Mass805.27
IUPAC Name3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc47)ccc2n3-c2ccccc2)cc1
InChIInChI=1S/C58H35N3O2/c1-5-13-36(14-6-1)39-21-25-52-44(29-39)45-30-40(22-26-53(45)61(52)43-19-11-4-12-20-43)41-23-27-54-46(31-41)48-33-57-49(34-56(48)62-54)47-32-42(24-28-55(47)63-57)51-35-50(37-15-7-2-8-16-37)59-58(60-51)38-17-9-3-10-18-38/h1-35H
InChIKeyKWNWJSWLYWADQJ-UHFFFAOYSA-N
XLogP15.71
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole with MolForge

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Related Compounds

9-(4-dibenzofuran-2-ylphenyl)-3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-dibenzofuran-2-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 159961245
3-dibenzofuran-2-yl-9-[4-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole
CID 126632003
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 70659228
3,6-di(dibenzofuran-2-yl)-9-[3-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 152589988
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 163842571
3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole
CID 166009395
3-dibenzofuran-3-yl-9-[4-[4-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-6-[4-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazole;3-dibenzofuran-3-yl-9-[3-[4-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-6-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]pyrimidin-2-yl]phenyl]carbazole;3-dibenzofuran-3-yl-9-[4-[2-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-6-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 158701376
7-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 163573968
9-(4-dibenzofuran-2-ylphenyl)-3-[6-(4,6-diphenylpyrimidin-2-yl)pyrazin-2-yl]carbazole
CID 118149502
3-dibenzofuran-3-yl-9-[3-[6-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-2-[4-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]phenyl]pyrimidin-4-yl]phenyl]carbazole;3-dibenzofuran-3-yl-9-[3-[6-[3-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]-2-[4-(3-dibenzofuran-3-ylcarbazol-9-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 158922276
3-[7-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 158642418
3-dibenzofuran-2-yl-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118503233

Frequently Asked Questions

What is the IUPAC name of 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole?
The IUPAC name of 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole (CID 67952805) is 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole.
What is the SMILES notation for 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole?
The canonical SMILES for 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5oc6cc7c(cc6c5c4)oc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc47)ccc2n3-c2ccccc2)cc1.
What is the InChIKey of 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole?
The InChIKey is KWNWJSWLYWADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O2/c1-5-13-36(14-6-1)39-21-25-52-44(29-39)45-30-40(22-26-53(45)61(52)43-19-11-4-12-20-43)41-23-27-54-46(31-41)48-33-57-49(34-56(48)62-54)47-32-42(24-28-55(47)63-57)51-35-50(37-15-7-2-8-16-37)59-58(60-51)38-17-9-3-10-18-38/h1-35H.
What are the key properties of 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole?
3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole has a molecular weight of 805.94 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[16-(2,6-diphenylpyrimidin-4-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]-6,9-diphenylcarbazole is sourced from PubChem (CID 67952805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).