5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

C135H75N9O2S — CID 147376835

IUPAC5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8cc9ccc(-c%10cc(-c%11ccc%12c%13c(cccc%11%13)-c%11ccccc%11-%12)ccc%10-c%10ccc%11oc(-c%12ccc(-c%13ccc%14ccc%15ccc(-c%16ccc(-c%17ccc%18ccc%19cccc%20ccc%17c%18c%19%20)cc%16)nc%15c%14n%13)cc%12)nc%11c%10)nc9c9nc(-c%10ccc(-c%11nc%12ccccc%12o%11)cc%10)ccc89)ccc7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C135H75N9O2S/c1-2-15-104-103(14-1)106-17-9-16-105-101(60-61-108(104)126(105)106)95-50-58-102(96-56-69-122-120(75-96)143-134(146-122)90-42-30-80(31-43-90)114-65-53-86-37-36-85-52-64-113(137-127(85)128(86)138-114)79-28-24-77(25-29-79)100-57-48-84-35-34-82-10-7-11-83-49-59-107(100)125(84)124(82)83)111(73-95)117-67-55-98-74-110(109-62-68-115(140-132(109)131(98)141-117)81-32-40-89(41-33-81)133-142-118-18-3-5-20-121(118)145-133)94-47-46-92-70-91(44-45-93(92)71-94)76-22-26-78(27-23-76)112-63-51-87-38-39-88-54-66-116(139-130(88)129(87)136-112)97-12-8-13-99(72-97)135-144-119-19-4-6-21-123(119)147-135/h1-75H
InChIKeyDKEHQKTYBNCYPV-UHFFFAOYSA-N
MW1887.21 g/mol
LogP36.06
Rot. Bonds14

About 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole

5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 147376835) has the molecular formula C135H75N9O2S and a molecular weight of 1887.21 g/mol. Its IUPAC name is 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID147376835
Molecular FormulaC135H75N9O2S
Molecular Weight1887.21 g/mol
Exact Mass1885.58
IUPAC Name5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8cc9ccc(-c%10cc(-c%11ccc%12c%13c(cccc%11%13)-c%11ccccc%11-%12)ccc%10-c%10ccc%11oc(-c%12ccc(-c%13ccc%14ccc%15ccc(-c%16ccc(-c%17ccc%18ccc%19cccc%20ccc%17c%18c%19%20)cc%16)nc%15c%14n%13)cc%12)nc%11c%10)nc9c9nc(-c%10ccc(-c%11nc%12ccccc%12o%11)cc%10)ccc89)ccc7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C135H75N9O2S/c1-2-15-104-103(14-1)106-17-9-16-105-101(60-61-108(104)126(105)106)95-50-58-102(96-56-69-122-120(75-96)143-134(146-122)90-42-30-80(31-43-90)114-65-53-86-37-36-85-52-64-113(137-127(85)128(86)138-114)79-28-24-77(25-29-79)100-57-48-84-35-34-82-10-7-11-83-49-59-107(100)125(84)124(82)83)111(73-95)117-67-55-98-74-110(109-62-68-115(140-132(109)131(98)141-117)81-32-40-89(41-33-81)133-142-118-18-3-5-20-121(118)145-133)94-47-46-92-70-91(44-45-93(92)71-94)76-22-26-78(27-23-76)112-63-51-87-38-39-88-54-66-116(139-130(88)129(87)136-112)97-12-8-13-99(72-97)135-144-119-19-4-6-21-123(119)147-135/h1-75H
InChIKeyDKEHQKTYBNCYPV-UHFFFAOYSA-N
XLogP36.06
TPSA142.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001887.21
LogP ≤ 536.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Cyclohexyl-2-[5-[5-[10-[5-[5-(6-cyclohexyl-1,3-benzothiazol-2-yl)thiophen-2-yl]thiophen-2-yl]anthracen-9-yl]thiophen-2-yl]thiophen-2-yl]-1,3-benzoxazole
CID 22960175
2-[6-(5,6-Diphenyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-diphenyl-1,3-benzoxazole
CID 58028258
2-[21-(1,3-Benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411830
2-[14-[4-(1,3-Benzothiazol-2-yl)phenyl]-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411868
2-[14-(1,3-Benzothiazol-2-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzoxazole
CID 58411916
2-[4-[21-(1,3-Benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole
CID 58411944
2-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
CID 58479991
2-[4-Anthracen-9-yl-6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 58480035
5-[3-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-2-phenyl-1,3-oxazole
CID 58480082
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
2-[3-[7-[6-(1,3-Benzothiazol-2-yl)-2-pyridinyl]triphenylen-2-yl]phenyl]-1,3-benzoxazole
CID 118490773
10-[3-(1,3-Benzothiazol-2-yl)-5-[3-(1,3-benzoxazol-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
CID 129148119

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole (CID 147376835) is 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7cc(-c8cc9ccc(-c%10cc(-c%11ccc%12c%13c(cccc%11%13)-c%11ccccc%11-%12)ccc%10-c%10ccc%11oc(-c%12ccc(-c%13ccc%14ccc%15ccc(-c%16ccc(-c%17ccc%18ccc%19cccc%20ccc%17c%18c%19%20)cc%16)nc%15c%14n%13)cc%12)nc%11c%10)nc9c9nc(-c%10ccc(-c%11nc%12ccccc%12o%11)cc%10)ccc89)ccc7c6)cc5)nc4c3n2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is DKEHQKTYBNCYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H75N9O2S/c1-2-15-104-103(14-1)106-17-9-16-105-101(60-61-108(104)126(105)106)95-50-58-102(96-56-69-122-120(75-96)143-134(146-122)90-42-30-80(31-43-90)114-65-53-86-37-36-85-52-64-113(137-127(85)128(86)138-114)79-28-24-77(25-29-79)100-57-48-84-35-34-82-10-7-11-83-49-59-107(100)125(84)124(82)83)111(73-95)117-67-55-98-74-110(109-62-68-115(140-132(109)131(98)141-117)81-32-40-89(41-33-81)133-142-118-18-3-5-20-121(118)145-133)94-47-46-92-70-91(44-45-93(92)71-94)76-22-26-78(27-23-76)112-63-51-87-38-39-88-54-66-116(139-130(88)129(87)136-112)97-12-8-13-99(72-97)135-144-119-19-4-6-21-123(119)147-135/h1-75H.
What are the key properties of 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole?
5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 1887.21 g/mol, XLogP of 36.06, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[6-[4-[9-[3-(1,3-benzothiazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]naphthalen-2-yl]-9-[4-(1,3-benzoxazol-2-yl)phenyl]-1,10-phenanthrolin-2-yl]-4-fluoranthen-3-ylphenyl]-2-[4-[9-(4-pyren-1-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 147376835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).