4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

C76H46N4S2 — CID 165150782

IUPAC4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6cccc7sc8ccccc8c67)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4S2/c1-3-19-45(20-4-1)63-43-65(51-25-9-7-23-49(51)53-31-17-35-69-73(53)59-29-13-15-33-67(59)81-69)79-75(77-63)47-37-39-57-61(41-47)71-55-27-11-12-28-56(55)72(57)62-42-48(38-40-58(62)71)76-78-64(46-21-5-2-6-22-46)44-66(80-76)52-26-10-8-24-50(52)54-32-18-36-70-74(54)60-30-14-16-34-68(60)82-70/h1-44,71-72H
InChIKeyQUFLXFPNENFSTD-UHFFFAOYSA-N
MW1079.37 g/mol
LogP20.33
Rot. Bonds8

About 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (PubChem CID 165150782) has the molecular formula C76H46N4S2 and a molecular weight of 1079.37 g/mol. Its IUPAC name is 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
PubChem CID165150782
Molecular FormulaC76H46N4S2
Molecular Weight1079.37 g/mol
Exact Mass1078.32
IUPAC Name4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6cccc7sc8ccccc8c67)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4S2/c1-3-19-45(20-4-1)63-43-65(51-25-9-7-23-49(51)53-31-17-35-69-73(53)59-29-13-15-33-67(59)81-69)79-75(77-63)47-37-39-57-61(41-47)71-55-27-11-12-28-56(55)72(57)62-42-48(38-40-58(62)71)76-78-64(46-21-5-2-6-22-46)44-66(80-76)52-26-10-8-24-50(52)54-32-18-36-70-74(54)60-30-14-16-34-68(60)82-70/h1-44,71-72H
InChIKeyQUFLXFPNENFSTD-UHFFFAOYSA-N
XLogP20.33
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.37
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine with MolForge

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Related Compounds

4-(4-dibenzothiophen-1-ylphenyl)-2-[11-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 165151179
2-[11-[6-(4-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
CID 165151275
4-(4-dibenzothiophen-1-ylphenyl)-6-[11-[6-(4-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165150832
4-(2-dibenzothiophen-2-ylphenyl)-6-[11-[6-(2-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidine
CID 165150692
4-(2-dibenzothiophen-1-ylphenyl)-2-[(1R)-11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-2-[(1R)-11-[4-(3-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(9,9-dimethylfluoren-2-yl)-2-[(1R)-11-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(9,9-dimethylfluoren-4-yl)-2-[(1R)-11-[4-(9,9-dimethylfluoren-4-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-[(1R)-11-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-[(1R)-11-[4-[4-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 167682189
4-[2-(1-benzothiophen-2-yl)phenyl]-2-[(1R)-11-[4-[2-(1-benzothiophen-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 167537097
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
2-[11-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-4,6-diphenyl-1,3,5-triazine
CID 165150874
4-dibenzothiophen-2-yl-2-[(1R)-11-(4-dibenzothiophen-2-yl-6-phenylpyrimidin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-dibenzothiophen-3-yl-2-[(1R)-11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-dibenzothiophen-4-yl-2-[(1R)-11-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(4-dibenzothiophen-2-ylphenyl)-2-[(1R)-11-[4-(4-dibenzothiophen-2-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(4-dibenzothiophen-3-ylphenyl)-2-[(1R)-11-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-[(1R)-11-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
CID 167674696
2-phenyl-4-[2-[6-phenyl-2-[11-[4-phenyl-6-[2-(2-phenylquinazolin-4-yl)phenyl]pyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]pyrimidin-4-yl]phenyl]quinazoline
CID 165151414
2-phenyl-4-(2-phenylphenyl)-6-[4-[11-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]phenyl]pyrimidine
CID 165151570
2-(4-dibenzothiophen-1-ylphenyl)-4,6-bis(3-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4-(3-dibenzothiophen-1-ylphenyl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 159439837

Frequently Asked Questions

What is the IUPAC name of 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The IUPAC name of 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (CID 165150782) is 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.
What is the SMILES notation for 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The canonical SMILES for 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccccc3-c3cccc4sc5ccccc5c34)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6-c6cccc7sc8ccccc8c67)n5)ccc43)n2)cc1.
What is the InChIKey of 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
The InChIKey is QUFLXFPNENFSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N4S2/c1-3-19-45(20-4-1)63-43-65(51-25-9-7-23-49(51)53-31-17-35-69-73(53)59-29-13-15-33-67(59)81-69)79-75(77-63)47-37-39-57-61(41-47)71-55-27-11-12-28-56(55)72(57)62-42-48(38-40-58(62)71)76-78-64(46-21-5-2-6-22-46)44-66(80-76)52-26-10-8-24-50(52)54-32-18-36-70-74(54)60-30-14-16-34-68(60)82-70/h1-44,71-72H.
What are the key properties of 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?
4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine has a molecular weight of 1079.37 g/mol, XLogP of 20.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dibenzothiophen-1-ylphenyl)-2-[11-[4-(2-dibenzothiophen-1-ylphenyl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is sourced from PubChem (CID 165150782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).