2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine

C72H78N6 — CID 122204956

IUPAC2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine
SMILESCc1cc(C)c(Nc2cc3c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c3cc2Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C72H78N6/c1-37-19-43(7)67(44(8)20-37)73-61-31-55-56(32-62(61)74-68-45(9)21-38(2)22-46(68)10)58-34-64(76-70-49(13)25-40(4)26-50(70)14)66(78-72-53(17)29-42(6)30-54(72)18)36-60(58)59-35-65(77-71-51(15)27-41(5)28-52(71)16)63(33-57(55)59)75-69-47(11)23-39(3)24-48(69)12/h19-36,73-78H,1-18H3
InChIKeySLRYTYCTBBIACK-UHFFFAOYSA-N
MW1027.46 g/mol
LogP21.16
Rot. Bonds12

About 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine

2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine (PubChem CID 122204956) has the molecular formula C72H78N6 and a molecular weight of 1027.46 g/mol. Its IUPAC name is 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine.

Molecular Properties

Compound Name2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine
PubChem CID122204956
Molecular FormulaC72H78N6
Molecular Weight1027.46 g/mol
Exact Mass1026.63
IUPAC Name2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine
SMILESCc1cc(C)c(Nc2cc3c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c3cc2Nc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C72H78N6/c1-37-19-43(7)67(44(8)20-37)73-61-31-55-56(32-62(61)74-68-45(9)21-38(2)22-46(68)10)58-34-64(76-70-49(13)25-40(4)26-50(70)14)66(78-72-53(17)29-42(6)30-54(72)18)36-60(58)59-35-65(77-71-51(15)27-41(5)28-52(71)16)63(33-57(55)59)75-69-47(11)23-39(3)24-48(69)12/h19-36,73-78H,1-18H3
InChIKeySLRYTYCTBBIACK-UHFFFAOYSA-N
XLogP21.16
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.46
LogP ≤ 521.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2,4,6-trimethylphenyl)thiophen-3-amine
CID 101490319
2,4,6-trimethyl-N-(2-propan-2-ylphenyl)aniline
CID 129025660
N-methyl-2-(2,4,6-trimethylanilino)benzamide
CID 67997088
4-fluoro-1-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 20780029
5-N,11-N-bis(2,4,6-trimethylphenyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene-5,11-diamine
CID 138453906
4-(2,4,6-trimethylanilino)thiophene-3-carbonitrile
CID 157403563
2-chloro-N-(2,4,6-trimethylphenyl)pyridin-3-amine
CID 166451926
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
1-N-(3-bromophenyl)-2-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 176782493
(2,4,6-trimethylanilino)azanium chloride
CID 2737338
4,6-dichloro-N-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-amine
CID 59052845
2-N,4-N-bis(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 86574097

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine?
The IUPAC name of 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine (CID 122204956) is 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine.
What is the SMILES notation for 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine?
The canonical SMILES for 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine is Cc1cc(C)c(Nc2cc3c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c4cc(Nc5c(C)cc(C)cc5C)c(Nc5c(C)cc(C)cc5C)cc4c3cc2Nc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine?
The InChIKey is SLRYTYCTBBIACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78N6/c1-37-19-43(7)67(44(8)20-37)73-61-31-55-56(32-62(61)74-68-45(9)21-38(2)22-46(68)10)58-34-64(76-70-49(13)25-40(4)26-50(70)14)66(78-72-53(17)29-42(6)30-54(72)18)36-60(58)59-35-65(77-71-51(15)27-41(5)28-52(71)16)63(33-57(55)59)75-69-47(11)23-39(3)24-48(69)12/h19-36,73-78H,1-18H3.
What are the key properties of 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine?
2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine has a molecular weight of 1027.46 g/mol, XLogP of 21.16, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N,6-N,7-N,10-N,11-N-hexakis(2,4,6-trimethylphenyl)triphenylene-2,3,6,7,10,11-hexamine is sourced from PubChem (CID 122204956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).