4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline

C75H45N3 — CID 130264250

IUPAC4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C75H45N3/c1-2-18-48(19-3-1)75-77-71(47-36-34-46(35-37-47)70-45-76-44-49-20-4-5-21-53(49)70)43-72(78-75)52-39-50(66-41-68-58-26-8-6-22-54(58)56-24-10-14-30-62(56)73(68)64-32-16-12-28-60(64)66)38-51(40-52)67-42-69-59-27-9-7-23-55(59)57-25-11-15-31-63(57)74(69)65-33-17-13-29-61(65)67/h1-45H
InChIKeyOWKQZUYWHQKBPO-UHFFFAOYSA-N
MW988.21 g/mol
LogP20.25
Rot. Bonds6

About 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline

4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 130264250) has the molecular formula C75H45N3 and a molecular weight of 988.21 g/mol. Its IUPAC name is 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
PubChem CID130264250
Molecular FormulaC75H45N3
Molecular Weight988.21 g/mol
Exact Mass987.36
IUPAC Name4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C75H45N3/c1-2-18-48(19-3-1)75-77-71(47-36-34-46(35-37-47)70-45-76-44-49-20-4-5-21-53(49)70)43-72(78-75)52-39-50(66-41-68-58-26-8-6-22-54(58)56-24-10-14-30-62(56)73(68)64-32-16-12-28-60(64)66)38-51(40-52)67-42-69-59-27-9-7-23-55(59)57-25-11-15-31-63(57)74(69)65-33-17-13-29-61(65)67/h1-45H
InChIKeyOWKQZUYWHQKBPO-UHFFFAOYSA-N
XLogP20.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.21
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline with MolForge

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Related Compounds

4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121477601
4-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265015
4-[4-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]isoquinoline
CID 165168443
4-[4-[6-(3-naphthalen-1-ylphenyl)-2-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384409
4-[4-[2-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 121384370
4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 159478984
4-[4-[6-(4-fluoranthen-3-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130263780
4-[4-[4-[6-naphthalen-1-yl-2-(3-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]isoquinoline
CID 146382670
4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine
CID 130264157
4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 160657803
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-isoquinolin-4-ylphenyl)phenyl]phenyl]isoquinoline
CID 118582410
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline (CID 130264250) is 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is OWKQZUYWHQKBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45N3/c1-2-18-48(19-3-1)75-77-71(47-36-34-46(35-37-47)70-45-76-44-49-20-4-5-21-53(49)70)43-72(78-75)52-39-50(66-41-68-58-26-8-6-22-54(58)56-24-10-14-30-62(56)73(68)64-32-16-12-28-60(64)66)38-51(40-52)67-42-69-59-27-9-7-23-55(59)57-25-11-15-31-63(57)74(69)65-33-17-13-29-61(65)67/h1-45H.
What are the key properties of 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline?
4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 988.21 g/mol, XLogP of 20.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[3,5-bis(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 130264250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).