(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid

C130H152N2O2 — CID 134460992

IUPAC(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(/C=C(\C#N)C(=O)O)ccc2-4)cc1
InChIInChI=1S/C130H152N2O2/c1-9-15-21-27-33-41-51-97-61-73-105(74-62-97)129(103-69-57-95(7)58-70-103)122-90-112-110-79-65-99(85-102(94-131)126(133)134)86-118(110)127(81-47-35-29-23-17-11-3,82-48-36-30-24-18-12-4)120(112)88-114(122)116-92-125-117(93-124(116)129)115-89-121-113(91-123(115)130(125,104-71-59-96(8)60-72-104)106-75-63-98(64-76-106)52-42-34-28-22-16-10-2)111-80-68-101(87-119(111)128(121,83-49-37-31-25-19-13-5)84-50-38-32-26-20-14-6)100-66-77-109(78-67-100)132(107-53-43-39-44-54-107)108-55-45-40-46-56-108/h39-40,43-46,53-80,85-93H,9-38,41-42,47-52,81-84H2,1-8H3,(H,133,134)/b102-85+
InChIKeyRUWBIOVYUJSSAI-UTIFYXLJSA-N
MW1774.66 g/mol
LogP37.50
Rot. Bonds52

About (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid

(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid (PubChem CID 134460992) has the molecular formula C130H152N2O2 and a molecular weight of 1774.66 g/mol. Its IUPAC name is (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
PubChem CID134460992
Molecular FormulaC130H152N2O2
Molecular Weight1774.66 g/mol
Exact Mass1773.19
IUPAC Name(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(/C=C(\C#N)C(=O)O)ccc2-4)cc1
InChIInChI=1S/C130H152N2O2/c1-9-15-21-27-33-41-51-97-61-73-105(74-62-97)129(103-69-57-95(7)58-70-103)122-90-112-110-79-65-99(85-102(94-131)126(133)134)86-118(110)127(81-47-35-29-23-17-11-3,82-48-36-30-24-18-12-4)120(112)88-114(122)116-92-125-117(93-124(116)129)115-89-121-113(91-123(115)130(125,104-71-59-96(8)60-72-104)106-75-63-98(64-76-106)52-42-34-28-22-16-10-2)111-80-68-101(87-119(111)128(121,83-49-37-31-25-19-13-5)84-50-38-32-26-20-14-6)100-66-77-109(78-67-100)132(107-53-43-39-44-54-107)108-55-45-40-46-56-108/h39-40,43-46,53-80,85-93H,9-38,41-42,47-52,81-84H2,1-8H3,(H,133,134)/b102-85+
InChIKeyRUWBIOVYUJSSAI-UTIFYXLJSA-N
XLogP37.50
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001774.66
LogP ≤ 537.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid 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

2,8-dimethyl-12,12-dioctyl-6,6-bis(4-octylphenyl)indeno[1,2-b]fluorene;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 91342827
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 91409805
N-[4-[4-[4-[9-[4-(N-(4-tert-butylphenyl)anilino)phenyl]fluoren-9-yl]-N-[4-[9-[4-[N-(4-tert-butylphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]fluoren-9-yl]phenyl]anilino]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59404152
2-[9,9-bis(4-hexylphenyl)-7-methylfluoren-2-yl]-9,9-bis(3-hexylphenyl)-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 140591814
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
CID 159774241
CID 159774241
4-(4-tert-butylphenyl)-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-N-[4-[7,9,9-tris(4-hexylphenyl)fluoren-2-yl]phenyl]aniline
CID 58556150
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid (CID 134460992) is (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid is CCCCCCCCc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5c(cc32)-c2cc3c(cc2C5(c2ccc(C)cc2)c2ccc(CCCCCCCC)cc2)-c2ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc2C3(CCCCCCCC)CCCCCCCC)C(CCCCCCCC)(CCCCCCCC)c2cc(/C=C(\C#N)C(=O)O)ccc2-4)cc1.
What is the InChIKey of (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is RUWBIOVYUJSSAI-UTIFYXLJSA-N. The full InChI is InChI=1S/C130H152N2O2/c1-9-15-21-27-33-41-51-97-61-73-105(74-62-97)129(103-69-57-95(7)58-70-103)122-90-112-110-79-65-99(85-102(94-131)126(133)134)86-118(110)127(81-47-35-29-23-17-11-3,82-48-36-30-24-18-12-4)120(112)88-114(122)116-92-125-117(93-124(116)129)115-89-121-113(91-123(115)130(125,104-71-59-96(8)60-72-104)106-75-63-98(64-76-106)52-42-34-28-22-16-10-2)111-80-68-101(87-119(111)128(121,83-49-37-31-25-19-13-5)84-50-38-32-26-20-14-6)100-66-77-109(78-67-100)132(107-53-43-39-44-54-107)108-55-45-40-46-56-108/h39-40,43-46,53-80,85-93H,9-38,41-42,47-52,81-84H2,1-8H3,(H,133,134)/b102-85+.
What are the key properties of (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid?
(E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 1774.66 g/mol, XLogP of 37.50, 52 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[17,34-bis(4-methylphenyl)-7,7,24,24-tetraoctyl-17,34-bis(4-octylphenyl)-27-[4-(N-phenylanilino)phenyl]-10-nonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8(13),9,11,14,18,21(33),22,25(30),26,28,31-pentadecaenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 134460992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).