2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline

C75H70N8 — CID 118345421

IUPAC2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(C)nc(-c7ccc8ccc9cccnc9c8n7)n6)cc5)cc4)nc(-c4ccc5ccc6cccnc6c5n4)n3)cc21
InChIInChI=1S/C75H70N8/c1-5-7-9-11-13-15-41-75(42-16-14-12-10-8-6-2)62-45-49(3)21-37-60(62)61-38-34-59(47-63(61)75)68-48-67(82-74(83-68)65-40-36-58-33-31-56-20-18-44-77-70(56)72(58)80-65)54-28-24-52(25-29-54)51-22-26-53(27-23-51)66-46-50(4)78-73(81-66)64-39-35-57-32-30-55-19-17-43-76-69(55)71(57)79-64/h17-40,43-48H,5-16,41-42H2,1-4H3
InChIKeyFLICIAWVBXLHNX-UHFFFAOYSA-N
MW1083.44 g/mol
LogP19.85
Rot. Bonds20

About 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline

2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345421) has the molecular formula C75H70N8 and a molecular weight of 1083.44 g/mol. Its IUPAC name is 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345421
Molecular FormulaC75H70N8
Molecular Weight1083.44 g/mol
Exact Mass1082.57
IUPAC Name2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(C)nc(-c7ccc8ccc9cccnc9c8n7)n6)cc5)cc4)nc(-c4ccc5ccc6cccnc6c5n4)n3)cc21
InChIInChI=1S/C75H70N8/c1-5-7-9-11-13-15-41-75(42-16-14-12-10-8-6-2)62-45-49(3)21-37-60(62)61-38-34-59(47-63(61)75)68-48-67(82-74(83-68)65-40-36-58-33-31-56-20-18-44-77-70(56)72(58)80-65)54-28-24-52(25-29-54)51-22-26-53(27-23-51)66-46-50(4)78-73(81-66)64-39-35-57-32-30-55-19-17-43-76-69(55)71(57)79-64/h17-40,43-48H,5-16,41-42H2,1-4H3
InChIKeyFLICIAWVBXLHNX-UHFFFAOYSA-N
XLogP19.85
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.44
LogP ≤ 519.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline (CID 118345421) is 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(C)nc(-c7ccc8ccc9cccnc9c8n7)n6)cc5)cc4)nc(-c4ccc5ccc6cccnc6c5n4)n3)cc21.
What is the InChIKey of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is FLICIAWVBXLHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H70N8/c1-5-7-9-11-13-15-41-75(42-16-14-12-10-8-6-2)62-45-49(3)21-37-60(62)61-38-34-59(47-63(61)75)68-48-67(82-74(83-68)65-40-36-58-33-31-56-20-18-44-77-70(56)72(58)80-65)54-28-24-52(25-29-54)51-22-26-53(27-23-51)66-46-50(4)78-73(81-66)64-39-35-57-32-30-55-19-17-43-76-69(55)71(57)79-64/h17-40,43-48H,5-16,41-42H2,1-4H3.
What are the key properties of 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 1083.44 g/mol, XLogP of 19.85, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[4-[4-[6-methyl-2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).