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

C76H46N4S2 — CID 165150832

IUPAC4-(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
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccc(-c7cccc8sc9ccccc9c78)cc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4S2/c1-3-15-49(16-4-1)75-77-63(47-33-29-45(30-34-47)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)43-65(79-75)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)66-44-64(78-76(80-66)50-17-5-2-6-18-50)48-35-31-46(32-36-48)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H
InChIKeyXZVIZRPLIHNLQN-UHFFFAOYSA-N
MW1079.37 g/mol
LogP20.33
Rot. Bonds8

About 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

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 (PubChem CID 165150832) has the molecular formula C76H46N4S2 and a molecular weight of 1079.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID165150832
Molecular FormulaC76H46N4S2
Molecular Weight1079.37 g/mol
Exact Mass1078.32
IUPAC Name4-(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
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccc(-c7cccc8sc9ccccc9c78)cc6)nc(-c6ccccc6)n5)ccc43)n2)cc1
InChIInChI=1S/C76H46N4S2/c1-3-15-49(16-4-1)75-77-63(47-33-29-45(30-34-47)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)43-65(79-75)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)66-44-64(78-76(80-66)50-17-5-2-6-18-50)48-35-31-46(32-36-48)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H
InChIKeyXZVIZRPLIHNLQN-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-(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 with MolForge

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Related Compounds

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)-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
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
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
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
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929
2-(4-dibenzothiophen-1-ylphenyl)-4-methyl-6-phenylpyrimidine
CID 148637654
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
2,4-bis(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 139304432
4-(4-dibenzothiophen-1-ylphenyl)-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-phenylpyrimidine
CID 167410446
2-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328619
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccc(-c7cccc8sc9ccccc9c78)cc6)nc(-c6ccccc6)n5)ccc43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is XZVIZRPLIHNLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46N4S2/c1-3-15-49(16-4-1)75-77-63(47-33-29-45(30-34-47)53-23-13-27-69-73(53)59-21-9-11-25-67(59)81-69)43-65(79-75)51-37-39-57-61(41-51)71-55-19-7-8-20-56(55)72(57)62-42-52(38-40-58(62)71)66-44-64(78-76(80-66)50-17-5-2-6-18-50)48-35-31-46(32-36-48)54-24-14-28-70-74(54)60-22-10-12-26-68(60)82-70/h1-44,71-72H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 165150832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).