4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine

C92H90N4O4 — CID 59309101

IUPAC4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
SMILESCOc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(OC)cc3)c3c(C45CC6CC(CC(C6)C4)C5)cc4c(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc(N(c5ccc(C)cc5)c5ccc(OC)cc5)c5c(C67CC8CC(CC(C8)C6)C7)cc2c3c45)cc1
InChIInChI=1S/C92H90N4O4/c1-57-9-17-67(18-10-57)93(71-25-33-75(97-5)34-26-71)83-49-85(95(69-21-13-59(3)14-22-69)73-29-37-77(99-7)38-30-73)89-82(92-54-64-44-65(55-92)46-66(45-64)56-92)48-80-84(94(68-19-11-58(2)12-20-68)72-27-35-76(98-6)36-28-72)50-86(96(70-23-15-60(4)16-24-70)74-31-39-78(100-8)40-32-74)90-81(47-79(83)87(89)88(80)90)91-51-61-41-62(52-91)43-63(42-61)53-91/h9-40,47-50,61-66H,41-46,51-56H2,1-8H3
InChIKeyVQJWNTJQKRAVEY-UHFFFAOYSA-N
MW1315.76 g/mol
LogP24.67
Rot. Bonds18

About 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine

4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 59309101) has the molecular formula C92H90N4O4 and a molecular weight of 1315.76 g/mol. Its IUPAC name is 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

Compound Name4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
PubChem CID59309101
Molecular FormulaC92H90N4O4
Molecular Weight1315.76 g/mol
Exact Mass1314.70
IUPAC Name4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
SMILESCOc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(OC)cc3)c3c(C45CC6CC(CC(C6)C4)C5)cc4c(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc(N(c5ccc(C)cc5)c5ccc(OC)cc5)c5c(C67CC8CC(CC(C8)C6)C7)cc2c3c45)cc1
InChIInChI=1S/C92H90N4O4/c1-57-9-17-67(18-10-57)93(71-25-33-75(97-5)34-26-71)83-49-85(95(69-21-13-59(3)14-22-69)73-29-37-77(99-7)38-30-73)89-82(92-54-64-44-65(55-92)46-66(45-64)56-92)48-80-84(94(68-19-11-58(2)12-20-68)72-27-35-76(98-6)36-28-72)50-86(96(70-23-15-60(4)16-24-70)74-31-39-78(100-8)40-32-74)90-81(47-79(83)87(89)88(80)90)91-51-61-41-62(52-91)43-63(42-61)53-91/h9-40,47-50,61-66H,41-46,51-56H2,1-8H3
InChIKeyVQJWNTJQKRAVEY-UHFFFAOYSA-N
XLogP24.67
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.76
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine with MolForge

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Related Compounds

4,9-dimethoxy-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 59308978
1-(7-methoxynaphthalen-1-yl)adamantane
CID 173329758
1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2,6-dimethylphenyl)pyrene-1,3,6,8-tetramine
CID 176876638
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
1-N,3-N,6-N,8-N-tetrakis[4-(1-adamantyl)phenyl]-1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)pyrene-1,3,6,8-tetramine
CID 176881670
8-(1-adamantyl)-10-N,11-N-bis(4-methylphenyl)-10-N,11-N-bis[4-[1-(4-methylphenyl)ethenyl]phenyl]hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene-10,11-diamine
CID 22345799
1-(3-methoxyphenyl)adamantane
CID 54036220
2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-2-N,2-N',7-N,7-N'-tetrakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 57337080
N-[4-[2-[4-[2-[4-(N-(2,4-dimethylphenyl)-4-methoxyanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,4-dimethyl-N-(4-methylphenyl)aniline
CID 58177550
5-N,7-N-bis(4-methoxyphenyl)-5-N,7-N-bis(4-methylphenyl)azulene-5,7-diamine
CID 139606545
6-N,12-N-bis(4-methoxyphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
CID 58098960

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The IUPAC name of 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine (CID 59309101) is 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine.
What is the SMILES notation for 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The canonical SMILES for 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine is COc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(OC)cc3)c3c(C45CC6CC(CC(C6)C4)C5)cc4c(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc(N(c5ccc(C)cc5)c5ccc(OC)cc5)c5c(C67CC8CC(CC(C8)C6)C7)cc2c3c45)cc1.
What is the InChIKey of 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?
The InChIKey is VQJWNTJQKRAVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H90N4O4/c1-57-9-17-67(18-10-57)93(71-25-33-75(97-5)34-26-71)83-49-85(95(69-21-13-59(3)14-22-69)73-29-37-77(99-7)38-30-73)89-82(92-54-64-44-65(55-92)46-66(45-64)56-92)48-80-84(94(68-19-11-58(2)12-20-68)72-27-35-76(98-6)36-28-72)50-86(96(70-23-15-60(4)16-24-70)74-31-39-78(100-8)40-32-74)90-81(47-79(83)87(89)88(80)90)91-51-61-41-62(52-91)43-63(42-61)53-91/h9-40,47-50,61-66H,41-46,51-56H2,1-8H3.
What are the key properties of 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?
4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1315.76 g/mol, XLogP of 24.67, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(1-adamantyl)-1-N,3-N,6-N,8-N-tetrakis(4-methoxyphenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 59309101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).