3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

C122H85NO2 — CID 87156829

IUPAC3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(-c6ccc7c(c6)c6cc(-c8cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc9c8oc8ccc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)cc89)ccc6n7-c6ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C122H85NO2/c1-119(2)103-34-20-16-26-83(103)87-50-40-74(66-107(87)119)72-46-56-113-99(58-72)101-64-80(76-42-52-89-85-28-18-22-36-105(85)121(5,6)109(89)68-76)62-95(117(101)124-113)78-44-54-111-97(60-78)98-61-79(45-55-112(98)123(111)82-48-38-71(39-49-82)116-93-32-14-12-30-91(93)115(70-24-10-9-11-25-70)92-31-13-15-33-94(92)116)96-63-81(77-43-53-90-86-29-19-23-37-106(86)122(7,8)110(90)69-77)65-102-100-59-73(47-57-114(100)125-118(96)102)75-41-51-88-84-27-17-21-35-104(84)120(3,4)108(88)67-75/h9-69H,1-8H3
InChIKeyPPSZKIMPCNIQME-UHFFFAOYSA-N
MW1597.03 g/mol
LogP33.45
Rot. Bonds9

About 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole

3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (PubChem CID 87156829) has the molecular formula C122H85NO2 and a molecular weight of 1597.03 g/mol. Its IUPAC name is 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
PubChem CID87156829
Molecular FormulaC122H85NO2
Molecular Weight1597.03 g/mol
Exact Mass1595.66
IUPAC Name3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(-c6ccc7c(c6)c6cc(-c8cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc9c8oc8ccc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)cc89)ccc6n7-c6ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21
InChIInChI=1S/C122H85NO2/c1-119(2)103-34-20-16-26-83(103)87-50-40-74(66-107(87)119)72-46-56-113-99(58-72)101-64-80(76-42-52-89-85-28-18-22-36-105(85)121(5,6)109(89)68-76)62-95(117(101)124-113)78-44-54-111-97(60-78)98-61-79(45-55-112(98)123(111)82-48-38-71(39-49-82)116-93-32-14-12-30-91(93)115(70-24-10-9-11-25-70)92-31-13-15-33-94(92)116)96-63-81(77-43-53-90-86-29-19-23-37-106(86)122(7,8)110(90)69-77)65-102-100-59-73(47-57-114(100)125-118(96)102)75-41-51-88-84-27-17-21-35-104(84)120(3,4)108(88)67-75/h9-69H,1-8H3
InChIKeyPPSZKIMPCNIQME-UHFFFAOYSA-N
XLogP33.45
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001597.03
LogP ≤ 533.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?
The IUPAC name of 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole (CID 87156829) is 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?
The canonical SMILES for 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is CC1(C)c2ccccc2-c2ccc(-c3ccc4oc5c(-c6ccc7c(c6)c6cc(-c8cc(-c9ccc%10c(c9)C(C)(C)c9ccccc9-%10)cc9c8oc8ccc(-c%10ccc%11c(c%10)C(C)(C)c%10ccccc%10-%11)cc89)ccc6n7-c6ccc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c4c3)cc21.
What is the InChIKey of 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?
The InChIKey is PPSZKIMPCNIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H85NO2/c1-119(2)103-34-20-16-26-83(103)87-50-40-74(66-107(87)119)72-46-56-113-99(58-72)101-64-80(76-42-52-89-85-28-18-22-36-105(85)121(5,6)109(89)68-76)62-95(117(101)124-113)78-44-54-111-97(60-78)98-61-79(45-55-112(98)123(111)82-48-38-71(39-49-82)116-93-32-14-12-30-91(93)115(70-24-10-9-11-25-70)92-31-13-15-33-94(92)116)96-63-81(77-43-53-90-86-29-19-23-37-106(86)122(7,8)110(90)69-77)65-102-100-59-73(47-57-114(100)125-118(96)102)75-41-51-88-84-27-17-21-35-104(84)120(3,4)108(88)67-75/h9-69H,1-8H3.
What are the key properties of 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole?
3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole has a molecular weight of 1597.03 g/mol, XLogP of 33.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2,8-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole is sourced from PubChem (CID 87156829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).