2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole

C155H93N9OS — CID 146539999

About 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole

2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole (PubChem CID 146539999) has the molecular formula C155H93N9OS and a molecular weight of 2129.58 g/mol. Its IUPAC name is 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole
• PubChem CID: 146539999
• Molecular Formula: C155H93N9OS
• Molecular Weight: 2129.58 g/mol
• Exact Mass: 2127.72
• IUPAC Name: 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole
• SMILES: CC1(C)c2ccccc2-c2c(-c3nc4cc(-c5ccccc5)ccc4nc3-n3c4ccc(-c5ccc(-c6ccc(-c7ccc8nc(-n9c%10ccc(-c%11ccc%12cc(-c%13ccc(-c%14ccc%15nc(-n%16c%17ccc(-c%18ccccc%18)cc%17c%17cc%18ccccc%18cc%17%16)c(-c%16cccc%17c%16sc%16ccccc%16%17)nc%15c%14)cc%13)c%13ccccc%13c%12c%11)cc%10c%10cc%11ccccc%11cc%109)c(-c9cccc%10c9oc9ccccc9%10)nc8c7)cc6)cc5)cc4c4cc5ccccc5cc43)cccc21
• InChI: InChI=1S/C155H93N9OS/c1-155(2)130-46-20-17-40-118(130)146-119(43-25-47-131(146)155)147-152(159-132-70-64-108(84-135(132)156-147)91-28-7-4-8-29-91)162-138-74-68-105(81-125(138)128-78-99-31-9-12-33-101(99)87-141(128)162)94-54-50-92(51-55-94)93-52-56-95(57-53-93)109-65-71-133-136(85-109)157-148(120-44-23-41-116-114-38-18-21-48-144(114)165-150(116)120)153(160-133)163-140-75-69-107(82-126(140)129-79-100-32-11-13-34-102(100)88-142(129)163)106-62-63-111-83-122(112-36-15-16-37-113(112)123(111)76-106)97-60-58-96(59-61-97)110-66-72-134-137(86-110)158-149(121-45-24-42-117-115-39-19-22-49-145(115)166-151(117)121)154(161-134)164-139-73-67-104(90-26-5-3-6-27-90)80-124(139)127-77-98-30-10-14-35-103(98)89-143(127)164/h3-89H,1-2H3
• InChIKey: XUIRRWISYVGEJB-UHFFFAOYSA-N
• XLogP: 41.48
• TPSA: 105.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2129.58
LogP ≤ 5	41.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole?

The IUPAC name of 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole (CID 146539999) is 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole.

What is the SMILES notation for 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole?

The canonical SMILES for 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole is CC1(C)c2ccccc2-c2c(-c3nc4cc(-c5ccccc5)ccc4nc3-n3c4ccc(-c5ccc(-c6ccc(-c7ccc8nc(-n9c%10ccc(-c%11ccc%12cc(-c%13ccc(-c%14ccc%15nc(-n%16c%17ccc(-c%18ccccc%18)cc%17c%17cc%18ccccc%18cc%17%16)c(-c%16cccc%17c%16sc%16ccccc%16%17)nc%15c%14)cc%13)c%13ccccc%13c%12c%11)cc%10c%10cc%11ccccc%11cc%109)c(-c9cccc%10c9oc9ccccc9%10)nc8c7)cc6)cc5)cc4c4cc5ccccc5cc43)cccc21.

What is the InChIKey of 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole?

The InChIKey is XUIRRWISYVGEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C155H93N9OS/c1-155(2)130-46-20-17-40-118(130)146-119(43-25-47-131(146)155)147-152(159-132-70-64-108(84-135(132)156-147)91-28-7-4-8-29-91)162-138-74-68-105(81-125(138)128-78-99-31-9-12-33-101(99)87-141(128)162)94-54-50-92(51-55-94)93-52-56-95(57-53-93)109-65-71-133-136(85-109)157-148(120-44-23-41-116-114-38-18-21-48-144(114)165-150(116)120)153(160-133)163-140-75-69-107(82-126(140)129-79-100-32-11-13-34-102(100)88-142(129)163)106-62-63-111-83-122(112-36-15-16-37-113(112)123(111)76-106)97-60-58-96(59-61-97)110-66-72-134-137(86-110)158-149(121-45-24-42-117-115-39-19-22-49-145(115)166-151(117)121)154(161-134)164-139-73-67-104(90-26-5-3-6-27-90)80-124(139)127-77-98-30-10-14-35-103(98)89-143(127)164/h3-89H,1-2H3.

What are the key properties of 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole?

2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole has a molecular weight of 2129.58 g/mol, XLogP of 41.48, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-dibenzofuran-4-yl-2-[2-[9-[4-[3-dibenzothiophen-4-yl-2-(2-phenylbenzo[b]carbazol-5-yl)quinoxalin-6-yl]phenyl]phenanthren-3-yl]benzo[b]carbazol-5-yl]quinoxalin-6-yl]phenyl]phenyl]-5-[3-(9,9-dimethylfluoren-4-yl)-6-phenylquinoxalin-2-yl]benzo[b]carbazole is sourced from PubChem (CID 146539999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).