CID 159774241

C241H258BN4O — CID 159774241

IUPAC—
SMILESC=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)ccc1-2.CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)cc21.[B]
InChIInChI=1S/C121H130N2.C120H128N2O.B/c1-8-13-17-21-25-32-74-119(75-33-26-22-18-14-9-2)113-78-88(12-5)42-68-107(113)108-69-53-96(81-114(108)119)92-49-62-103(63-50-92)122(101-58-38-86(6)39-59-101)105-66-72-109-110-73-67-106(85-116(110)120(115(109)84-105,76-34-27-23-19-15-10-3)77-35-28-24-20-16-11-4)123(102-60-40-87(7)41-61-102)104-64-51-93(52-65-104)98-55-71-112-111-70-54-97(89-36-30-29-31-37-89)82-117(111)121(118(112)83-98,99-56-47-90-43-45-94(90)79-99)100-57-48-91-44-46-95(91)80-100;1-7-11-15-19-23-30-72-118(73-31-24-20-16-12-8-2)112-76-87(84-123)40-66-106(112)107-67-51-95(79-113(107)118)91-47-60-102(61-48-91)121(100-56-36-85(5)37-57-100)104-64-70-108-109-71-65-105(83-115(109)119(114(108)82-104,74-32-25-21-17-13-9-3)75-33-26-22-18-14-10-4)122(101-58-38-86(6)39-59-101)103-62-49-92(50-63-103)97-53-69-111-110-68-52-96(88-34-28-27-29-35-88)80-116(110)120(117(111)81-97,98-54-45-89-41-43-93(89)77-98)99-55-46-90-42-44-94(90)78-99;/h12,29-31,36-42,47-73,78-85H,5,8-11,13-28,32-35,43-46,74-77H2,1-4,6-7H3;27-29,34-40,45-71,76-84H,7-26,30-33,41-44,72-75H2,1-6H3;
InChIKeyOBYGVDFBKHFZKI-UHFFFAOYSA-N
MW3237.55 g/mol
LogP68.75
Rot. Bonds80

About CID 159774241

CID 159774241 (PubChem CID 159774241) has the molecular formula C241H258BN4O and a molecular weight of 3237.55 g/mol.

Molecular Properties

Compound NameCID 159774241
PubChem CID159774241
Molecular FormulaC241H258BN4O
Molecular Weight3237.55 g/mol
Exact Mass3235.04
IUPAC Name—
SMILESC=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)ccc1-2.CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)cc21.[B]
InChIInChI=1S/C121H130N2.C120H128N2O.B/c1-8-13-17-21-25-32-74-119(75-33-26-22-18-14-9-2)113-78-88(12-5)42-68-107(113)108-69-53-96(81-114(108)119)92-49-62-103(63-50-92)122(101-58-38-86(6)39-59-101)105-66-72-109-110-73-67-106(85-116(110)120(115(109)84-105,76-34-27-23-19-15-10-3)77-35-28-24-20-16-11-4)123(102-60-40-87(7)41-61-102)104-64-51-93(52-65-104)98-55-71-112-111-70-54-97(89-36-30-29-31-37-89)82-117(111)121(118(112)83-98,99-56-47-90-43-45-94(90)79-99)100-57-48-91-44-46-95(91)80-100;1-7-11-15-19-23-30-72-118(73-31-24-20-16-12-8-2)112-76-87(84-123)40-66-106(112)107-67-51-95(79-113(107)118)91-47-60-102(61-48-91)121(100-56-36-85(5)37-57-100)104-64-70-108-109-71-65-105(83-115(109)119(114(108)82-104,74-32-25-21-17-13-9-3)75-33-26-22-18-14-10-4)122(101-58-38-86(6)39-59-101)103-62-49-92(50-63-103)97-53-69-111-110-68-52-96(88-34-28-27-29-35-88)80-116(110)120(117(111)81-97,98-54-45-89-41-43-93(89)77-98)99-55-46-90-42-44-94(90)78-99;/h12,29-31,36-42,47-73,78-85H,5,8-11,13-28,32-35,43-46,74-77H2,1-4,6-7H3;27-29,34-40,45-71,76-84H,7-26,30-33,41-44,72-75H2,1-6H3;
InChIKeyOBYGVDFBKHFZKI-UHFFFAOYSA-N
XLogP68.75
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds80
Heavy Atoms247
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003237.55
LogP ≤ 568.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(7-ethenyl-9,9-dioctylfluoren-2-yl)-7-phenylfluorene
CID 140775699
7-N-[4-[7-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-phenylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]phenyl]-2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630042
2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630030
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-6,6,12,12-tetrahexyl-8-methyl-N-phenylindeno[1,2-b]fluoren-2-amine
CID 71009487
N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-[4-(4-ethenylphenoxy)phenyl]-4-methylaniline;N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 157390320
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dimethylfluorene;9,9-bis(3,5-dihexylphenyl)-2,7-dimethylfluorene;2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 159912719
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-[4-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)-N-[3-phenyl-4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 153294016
N-[4-[10-[4-(N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]anilino)phenyl]anthracen-9-yl]phenyl]-9,9-dihexyl-N-[4-[10-(4-methylphenyl)anthracen-9-yl]phenyl]fluoren-2-amine
CID 89393937
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923

Frequently Asked Questions

What is the IUPAC name of CID 159774241?
The IUPAC name of CID 159774241 (CID 159774241) is not available.
What is the SMILES notation for CID 159774241?
The canonical SMILES for CID 159774241 is C=Cc1ccc2c(c1)C(CCCCCCCC)(CCCCCCCC)c1cc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)ccc1-2.CCCCCCCCC1(CCCCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc5c(c4)C(CCCCCCCC)(CCCCCCCC)c4cc(N(c6ccc(C)cc6)c6ccc(-c7ccc8c(c7)C(c7ccc9c(c7)CC9)(c7ccc9c(c7)CC9)c7cc(-c9ccccc9)ccc7-8)cc6)ccc4-5)cc3)cc21.[B].
What is the InChIKey of CID 159774241?
The InChIKey is OBYGVDFBKHFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H130N2.C120H128N2O.B/c1-8-13-17-21-25-32-74-119(75-33-26-22-18-14-9-2)113-78-88(12-5)42-68-107(113)108-69-53-96(81-114(108)119)92-49-62-103(63-50-92)122(101-58-38-86(6)39-59-101)105-66-72-109-110-73-67-106(85-116(110)120(115(109)84-105,76-34-27-23-19-15-10-3)77-35-28-24-20-16-11-4)123(102-60-40-87(7)41-61-102)104-64-51-93(52-65-104)98-55-71-112-111-70-54-97(89-36-30-29-31-37-89)82-117(111)121(118(112)83-98,99-56-47-90-43-45-94(90)79-99)100-57-48-91-44-46-95(91)80-100;1-7-11-15-19-23-30-72-118(73-31-24-20-16-12-8-2)112-76-87(84-123)40-66-106(112)107-67-51-95(79-113(107)118)91-47-60-102(61-48-91)121(100-56-36-85(5)37-57-100)104-64-70-108-109-71-65-105(83-115(109)119(114(108)82-104,74-32-25-21-17-13-9-3)75-33-26-22-18-14-10-4)122(101-58-38-86(6)39-59-101)103-62-49-92(50-63-103)97-53-69-111-110-68-52-96(88-34-28-27-29-35-88)80-116(110)120(117(111)81-97,98-54-45-89-41-43-93(89)77-98)99-55-46-90-42-44-94(90)78-99;/h12,29-31,36-42,47-73,78-85H,5,8-11,13-28,32-35,43-46,74-77H2,1-4,6-7H3;27-29,34-40,45-71,76-84H,7-26,30-33,41-44,72-75H2,1-6H3;.
What are the key properties of CID 159774241?
CID 159774241 has a molecular weight of 3237.55 g/mol, XLogP of 68.75, 80 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159774241 is sourced from PubChem (CID 159774241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).