3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine

C150H144N6 — CID 141308540

IUPAC3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine
SMILESCCCCCCC1c2ccccc2-c2ccc(-c3cccnc3)c(-c3c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c3-c3c(-c4cccnc4)ccc4c3C(CCCCCC)c3ccccc3-4)c21
InChIInChI=1S/C150H144N6/c1-7-13-19-25-67-121-109-55-31-37-61-115(109)127-79-73-103(97-49-43-85-151-91-97)139(133(121)127)145-146(140-104(98-50-44-86-152-92-98)74-80-128-116-62-38-32-56-110(116)122(134(128)140)68-26-20-14-8-2)148(142-106(100-52-46-88-154-94-100)76-82-130-118-64-40-34-58-112(118)124(136(130)142)70-28-22-16-10-4)150(144-108(102-54-48-90-156-96-102)78-84-132-120-66-42-36-60-114(120)126(138(132)144)72-30-24-18-12-6)149(143-107(101-53-47-89-155-95-101)77-83-131-119-65-41-35-59-113(119)125(137(131)143)71-29-23-17-11-5)147(145)141-105(99-51-45-87-153-93-99)75-81-129-117-63-39-33-57-111(117)123(135(129)141)69-27-21-15-9-3/h31-66,73-96,121-126H,7-30,67-72H2,1-6H3
InChIKeyAUHJHNJWOGWBSJ-UHFFFAOYSA-N
MW2030.84 g/mol
LogP42.56
Rot. Bonds42

About 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine

3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine (PubChem CID 141308540) has the molecular formula C150H144N6 and a molecular weight of 2030.84 g/mol. Its IUPAC name is 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine.

Molecular Properties

Compound Name3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine
PubChem CID141308540
Molecular FormulaC150H144N6
Molecular Weight2030.84 g/mol
Exact Mass2029.15
IUPAC Name3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine
SMILESCCCCCCC1c2ccccc2-c2ccc(-c3cccnc3)c(-c3c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c3-c3c(-c4cccnc4)ccc4c3C(CCCCCC)c3ccccc3-4)c21
InChIInChI=1S/C150H144N6/c1-7-13-19-25-67-121-109-55-31-37-61-115(109)127-79-73-103(97-49-43-85-151-91-97)139(133(121)127)145-146(140-104(98-50-44-86-152-92-98)74-80-128-116-62-38-32-56-110(116)122(134(128)140)68-26-20-14-8-2)148(142-106(100-52-46-88-154-94-100)76-82-130-118-64-40-34-58-112(118)124(136(130)142)70-28-22-16-10-4)150(144-108(102-54-48-90-156-96-102)78-84-132-120-66-42-36-60-114(120)126(138(132)144)72-30-24-18-12-6)149(143-107(101-53-47-89-155-95-101)77-83-131-119-65-41-35-59-113(119)125(137(131)143)71-29-23-17-11-5)147(145)141-105(99-51-45-87-153-93-99)75-81-129-117-63-39-33-57-111(117)123(135(129)141)69-27-21-15-9-3/h31-66,73-96,121-126H,7-30,67-72H2,1-6H3
InChIKeyAUHJHNJWOGWBSJ-UHFFFAOYSA-N
XLogP42.56
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002030.84
LogP ≤ 542.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine?
The IUPAC name of 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine (CID 141308540) is 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine.
What is the SMILES notation for 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine?
The canonical SMILES for 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine is CCCCCCC1c2ccccc2-c2ccc(-c3cccnc3)c(-c3c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c(-c4c(-c5cccnc5)ccc5c4C(CCCCCC)c4ccccc4-5)c3-c3c(-c4cccnc4)ccc4c3C(CCCCCC)c3ccccc3-4)c21.
What is the InChIKey of 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine?
The InChIKey is AUHJHNJWOGWBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H144N6/c1-7-13-19-25-67-121-109-55-31-37-61-115(109)127-79-73-103(97-49-43-85-151-91-97)139(133(121)127)145-146(140-104(98-50-44-86-152-92-98)74-80-128-116-62-38-32-56-110(116)122(134(128)140)68-26-20-14-8-2)148(142-106(100-52-46-88-154-94-100)76-82-130-118-64-40-34-58-112(118)124(136(130)142)70-28-22-16-10-4)150(144-108(102-54-48-90-156-96-102)78-84-132-120-66-42-36-60-114(120)126(138(132)144)72-30-24-18-12-6)149(143-107(101-53-47-89-155-95-101)77-83-131-119-65-41-35-59-113(119)125(137(131)143)71-29-23-17-11-5)147(145)141-105(99-51-45-87-153-93-99)75-81-129-117-63-39-33-57-111(117)123(135(129)141)69-27-21-15-9-3/h31-66,73-96,121-126H,7-30,67-72H2,1-6H3.
What are the key properties of 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine?
3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine has a molecular weight of 2030.84 g/mol, XLogP of 42.56, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-hexyl-1-[2,3,4,5,6-pentakis(9-hexyl-2-pyridin-3-yl-9H-fluoren-1-yl)phenyl]-9H-fluoren-2-yl]pyridine is sourced from PubChem (CID 141308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).