14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C76H43N5O3 — CID 126630930

IUPAC14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1cc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1
InChIInChI=1S/C76H43N5O3/c1-7-22-58-50(16-1)70-61(36-39-67-73(70)53-19-4-10-25-64(53)82-67)79(58)47-32-28-44(29-33-47)56-43-57(46-14-13-15-49(42-46)81-60-24-9-3-18-52(60)72-63(81)38-41-69-75(72)55-21-6-12-27-66(55)84-69)78-76(77-56)45-30-34-48(35-31-45)80-59-23-8-2-17-51(59)71-62(80)37-40-68-74(71)54-20-5-11-26-65(54)83-68/h1-43H
InChIKeyOJVUYTPXEVVDJI-UHFFFAOYSA-N
MW1074.21 g/mol
LogP20.47
Rot. Bonds6

About 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 126630930) has the molecular formula C76H43N5O3 and a molecular weight of 1074.21 g/mol. Its IUPAC name is 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID126630930
Molecular FormulaC76H43N5O3
Molecular Weight1074.21 g/mol
Exact Mass1073.34
IUPAC Name14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESc1cc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1
InChIInChI=1S/C76H43N5O3/c1-7-22-58-50(16-1)70-61(36-39-67-73(70)53-19-4-10-25-64(53)82-67)79(58)47-32-28-44(29-33-47)56-43-57(46-14-13-15-49(42-46)81-60-24-9-3-18-52(60)72-63(81)38-41-69-75(72)55-21-6-12-27-66(55)84-69)78-76(77-56)45-30-34-48(35-31-45)80-59-23-8-2-17-51(59)71-62(80)37-40-68-74(71)54-20-5-11-26-65(54)83-68/h1-43H
InChIKeyOJVUYTPXEVVDJI-UHFFFAOYSA-N
XLogP20.47
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.21
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 147983982
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158955537
17-carbazol-9-yl-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155006812
9-(4,6-diphenylpyrimidin-2-yl)-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenylpyrimidin-2-yl)-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 159568405
9-[3-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole;9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole;9-[4-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 158049132
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 122465898
9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169015013
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
9-[18-(2,6-diphenylpyrimidin-4-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 59147373
12-[3-(6-dibenzofuran-2-yl-2-phenylpyrimidin-4-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449376
5-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 161186083

Frequently Asked Questions

What is the IUPAC name of 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 126630930) is 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1cc(-c2cc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc54)oc4ccccc46)cc3)n2)cc(-n2c3ccccc3c3c4c(ccc32)oc2ccccc24)c1.
What is the InChIKey of 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is OJVUYTPXEVVDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H43N5O3/c1-7-22-58-50(16-1)70-61(36-39-67-73(70)53-19-4-10-25-64(53)82-67)79(58)47-32-28-44(29-33-47)56-43-57(46-14-13-15-49(42-46)81-60-24-9-3-18-52(60)72-63(81)38-41-69-75(72)55-21-6-12-27-66(55)84-69)78-76(77-56)45-30-34-48(35-31-45)80-59-23-8-2-17-51(59)71-62(80)37-40-68-74(71)54-20-5-11-26-65(54)83-68/h1-43H.
What are the key properties of 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1074.21 g/mol, XLogP of 20.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 126630930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).