4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid

C114H124N2O6S6 — CID 102162821

IUPAC4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid
SMILESCCCCCCc1cc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)cc3)cc2)sc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)s5)s4)s3)s2)s1
InChIInChI=1S/C114H124N2O6S6/c1-11-17-23-29-37-76-66-96(124-105(76)92-62-59-89-91-61-64-94-103-93(63-60-90(102(91)103)87-45-36-46-88(92)101(87)89)111(117)116(112(94)118)104-85(71(7)8)43-35-44-86(104)72(9)10)107-78(39-31-25-19-13-3)68-98(126-107)109-80(41-33-27-21-15-5)70-100(128-109)110-81(42-34-28-22-16-6)69-99(127-110)108-79(40-32-26-20-14-4)67-97(125-108)106-77(38-30-24-18-12-2)65-95(123-106)73-47-53-82(54-48-73)115(83-55-49-74(50-56-83)113(119)120)84-57-51-75(52-58-84)114(121)122/h35-36,43-72H,11-34,37-42H2,1-10H3,(H,119,120)(H,121,122)
InChIKeyANUOFIMALWKCNV-UHFFFAOYSA-N
MW1810.66 g/mol
LogP36.43
Rot. Bonds45

About 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid

4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid (PubChem CID 102162821) has the molecular formula C114H124N2O6S6 and a molecular weight of 1810.66 g/mol. Its IUPAC name is 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid
PubChem CID102162821
Molecular FormulaC114H124N2O6S6
Molecular Weight1810.66 g/mol
Exact Mass1808.78
IUPAC Name4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid
SMILESCCCCCCc1cc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)cc3)cc2)sc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)s5)s4)s3)s2)s1
InChIInChI=1S/C114H124N2O6S6/c1-11-17-23-29-37-76-66-96(124-105(76)92-62-59-89-91-61-64-94-103-93(63-60-90(102(91)103)87-45-36-46-88(92)101(87)89)111(117)116(112(94)118)104-85(71(7)8)43-35-44-86(104)72(9)10)107-78(39-31-25-19-13-3)68-98(126-107)109-80(41-33-27-21-15-5)70-100(128-109)110-81(42-34-28-22-16-6)69-99(127-110)108-79(40-32-26-20-14-4)67-97(125-108)106-77(38-30-24-18-12-2)65-95(123-106)73-47-53-82(54-48-73)115(83-55-49-74(50-56-83)113(119)120)84-57-51-75(52-58-84)114(121)122/h35-36,43-72H,11-34,37-42H2,1-10H3,(H,119,120)(H,121,122)
InChIKeyANUOFIMALWKCNV-UHFFFAOYSA-N
XLogP36.43
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.66
LogP ≤ 536.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid with MolForge

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Related Compounds

5-[5-[5-[bis[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]amino]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 101394618
16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 118426781
16-[2,6-di(propan-2-yl)phenyl]-5-[4-hexyl-5-(3-hexyl-2,3-dihydrothiophen-5-yl)thiophen-2-yl]-17-imino-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-15-one
CID 123214874
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
5-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 139187783
23-[2,6-di(propan-2-yl)phenyl]-5-pentyl-5,23-diazaoctacyclo[19.6.2.12,13.04,12.06,11.018,28.025,29.017,30]triaconta-1(27),2,4(12),6,8,10,13,15,17(30),18(28),19,21(29),25-tridecaene-22,24-dione
CID 123482837
4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]-3-hexylthiophen-2-yl]benzoic acid;4-[5-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]benzoic acid;ethane
CID 161127985
5-(dinaphthalen-1-ylamino)-16-[2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 87694834
16-[2,6-di(propan-2-yl)phenyl]-5-[3-(3-oxo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102014992
4-[4-decyl-5-[2-[5-[3-decyl-5-[4-decyl-5-[2-[3-decyl-5-[4-decyl-5-[2-[5-[3-decyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 102487749
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[(4-methylphenoxy)methoxy]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 129013111
16-[2,6-di(propan-2-yl)phenyl]-5-[4-[2-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 139262602

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid?
The IUPAC name of 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid (CID 102162821) is 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid.
What is the SMILES notation for 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid?
The canonical SMILES for 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid is CCCCCCc1cc(-c2ccc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)cc3)cc2)sc1-c1cc(CCCCCC)c(-c2cc(CCCCCC)c(-c3cc(CCCCCC)c(-c4cc(CCCCCC)c(-c5cc(CCCCCC)c(-c6ccc7c8ccc9c%10c(ccc(c%11cccc6c%117)c%108)C(=O)N(c6c(C(C)C)cccc6C(C)C)C9=O)s5)s4)s3)s2)s1.
What is the InChIKey of 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid?
The InChIKey is ANUOFIMALWKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H124N2O6S6/c1-11-17-23-29-37-76-66-96(124-105(76)92-62-59-89-91-61-64-94-103-93(63-60-90(102(91)103)87-45-36-46-88(92)101(87)89)111(117)116(112(94)118)104-85(71(7)8)43-35-44-86(104)72(9)10)107-78(39-31-25-19-13-3)68-98(126-107)109-80(41-33-27-21-15-5)70-100(128-109)110-81(42-34-28-22-16-6)69-99(127-110)108-79(40-32-26-20-14-4)67-97(125-108)106-77(38-30-24-18-12-2)65-95(123-106)73-47-53-82(54-48-73)115(83-55-49-74(50-56-83)113(119)120)84-57-51-75(52-58-84)114(121)122/h35-36,43-72H,11-34,37-42H2,1-10H3,(H,119,120)(H,121,122).
What are the key properties of 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid?
4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid has a molecular weight of 1810.66 g/mol, XLogP of 36.43, 45 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4-carboxyphenyl)-4-[5-[5-[5-[5-[5-[5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]anilino]benzoic acid is sourced from PubChem (CID 102162821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).