N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen

C199H222N2O3 — CID 160632352

IUPACN-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)ccc6-7)c6ccc3c4c56)cc21.[H][H]
InChIInChI=1S/C89H88.C61H73NO3.C49H59N.H2/c1-6-10-14-21-51-88(52-22-15-11-7-2)80-55-59(5)27-39-72(80)73-44-36-66(56-81(73)88)70-41-31-61-28-29-62-32-42-71(79-50-49-78(70)84(61)85(62)79)67-38-46-75-74-45-37-65(57-82(74)89(83(75)58-67,53-23-16-12-8-3)54-24-17-13-9-4)69-43-33-64-34-47-76-68(60-25-19-18-20-26-60)40-30-63-35-48-77(69)87(64)86(63)76;1-5-7-9-16-38-61(39-17-10-8-6-2)58-42-50(48-20-14-13-15-21-48)26-36-56(58)57-37-27-51(43-59(57)61)49-24-30-53(31-25-49)62(52-28-22-47(3)23-29-52)54-32-34-55(35-33-54)65-41-19-12-11-18-40-63-44-60(4)45-64-46-60;1-7-10-12-14-32-49(33-15-13-11-8-2)47-34-37(5)18-30-45(47)46-31-23-41(35-48(46)49)40-21-28-44(29-22-40)50(42-24-16-36(4)17-25-42)43-26-19-39(20-27-43)38(6)9-3;/h18-20,25-50,55-58H,6-17,21-24,51-54H2,1-5H3;13-15,20-37,42-43H,5-12,16-19,38-41,44-46H2,1-4H3;16-31,34-35,38H,7-15,32-33H2,1-6H3;1H
InChIKeyRIBRWHMRUPOYBU-UHFFFAOYSA-N
MW2689.98 g/mol
LogP59.28
Rot. Bonds65

About N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen

N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen (PubChem CID 160632352) has the molecular formula C199H222N2O3 and a molecular weight of 2689.98 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen
PubChem CID160632352
Molecular FormulaC199H222N2O3
Molecular Weight2689.98 g/mol
Exact Mass2687.73
IUPAC NameN-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)ccc6-7)c6ccc3c4c56)cc21.[H][H]
InChIInChI=1S/C89H88.C61H73NO3.C49H59N.H2/c1-6-10-14-21-51-88(52-22-15-11-7-2)80-55-59(5)27-39-72(80)73-44-36-66(56-81(73)88)70-41-31-61-28-29-62-32-42-71(79-50-49-78(70)84(61)85(62)79)67-38-46-75-74-45-37-65(57-82(74)89(83(75)58-67,53-23-16-12-8-3)54-24-17-13-9-4)69-43-33-64-34-47-76-68(60-25-19-18-20-26-60)40-30-63-35-48-77(69)87(64)86(63)76;1-5-7-9-16-38-61(39-17-10-8-6-2)58-42-50(48-20-14-13-15-21-48)26-36-56(58)57-37-27-51(43-59(57)61)49-24-30-53(31-25-49)62(52-28-22-47(3)23-29-52)54-32-34-55(35-33-54)65-41-19-12-11-18-40-63-44-60(4)45-64-46-60;1-7-10-12-14-32-49(33-15-13-11-8-2)47-34-37(5)18-30-45(47)46-31-23-41(35-48(46)49)40-21-28-44(29-22-40)50(42-24-16-36(4)17-25-42)43-26-19-39(20-27-43)38(6)9-3;/h18-20,25-50,55-58H,6-17,21-24,51-54H2,1-5H3;13-15,20-37,42-43H,5-12,16-19,38-41,44-46H2,1-4H3;16-31,34-35,38H,7-15,32-33H2,1-6H3;1H
InChIKeyRIBRWHMRUPOYBU-UHFFFAOYSA-N
XLogP59.28
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds65
Heavy Atoms204
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002689.98
LogP ≤ 559.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen?
The IUPAC name of N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen (CID 160632352) is N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen?
The canonical SMILES for N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen is CCCCCCC1(CCCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C(C)CC)cc4)cc3)cc21.CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc4ccc5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6cc(-c8ccc9ccc%10c(-c%11ccccc%11)ccc%11ccc8c9c%11%10)ccc6-7)c6ccc3c4c56)cc21.[H][H].
What is the InChIKey of N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen?
The InChIKey is RIBRWHMRUPOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H88.C61H73NO3.C49H59N.H2/c1-6-10-14-21-51-88(52-22-15-11-7-2)80-55-59(5)27-39-72(80)73-44-36-66(56-81(73)88)70-41-31-61-28-29-62-32-42-71(79-50-49-78(70)84(61)85(62)79)67-38-46-75-74-45-37-65(57-82(74)89(83(75)58-67,53-23-16-12-8-3)54-24-17-13-9-4)69-43-33-64-34-47-76-68(60-25-19-18-20-26-60)40-30-63-35-48-77(69)87(64)86(63)76;1-5-7-9-16-38-61(39-17-10-8-6-2)58-42-50(48-20-14-13-15-21-48)26-36-56(58)57-37-27-51(43-59(57)61)49-24-30-53(31-25-49)62(52-28-22-47(3)23-29-52)54-32-34-55(35-33-54)65-41-19-12-11-18-40-63-44-60(4)45-64-46-60;1-7-10-12-14-32-49(33-15-13-11-8-2)47-34-37(5)18-30-45(47)46-31-23-41(35-48(46)49)40-21-28-44(29-22-40)50(42-24-16-36(4)17-25-42)43-26-19-39(20-27-43)38(6)9-3;/h18-20,25-50,55-58H,6-17,21-24,51-54H2,1-5H3;13-15,20-37,42-43H,5-12,16-19,38-41,44-46H2,1-4H3;16-31,34-35,38H,7-15,32-33H2,1-6H3;1H.
What are the key properties of N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen?
N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen has a molecular weight of 2689.98 g/mol, XLogP of 59.28, 65 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen is sourced from PubChem (CID 160632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).