6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine

C70H62N2 — CID 89152592

IUPAC6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
SMILESCC(C)(C)C1=CC=C(N(c2ccccc2)c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C70H62N2/c1-69(2,3)55-35-39-59(40-36-55)71(57-23-15-9-16-24-57)61-43-45-63-65(47-61)67(53-31-27-51(28-32-53)49-19-11-7-12-20-49)64-46-44-62(48-66(64)68(63)54-33-29-52(30-34-54)50-21-13-8-14-22-50)72(58-25-17-10-18-26-58)60-41-37-56(38-42-60)70(4,5)6/h7-37,39-41,43-48H,38,42H2,1-6H3
InChIKeyCYGFBJCKRVAYBW-UHFFFAOYSA-N
MW931.28 g/mol
LogP20.22
Rot. Bonds10

About 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine

6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine (PubChem CID 89152592) has the molecular formula C70H62N2 and a molecular weight of 931.28 g/mol. Its IUPAC name is 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
PubChem CID89152592
Molecular FormulaC70H62N2
Molecular Weight931.28 g/mol
Exact Mass930.49
IUPAC Name6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine
SMILESCC(C)(C)C1=CC=C(N(c2ccccc2)c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)CC1
InChIInChI=1S/C70H62N2/c1-69(2,3)55-35-39-59(40-36-55)71(57-23-15-9-16-24-57)61-43-45-63-65(47-61)67(53-31-27-51(28-32-53)49-19-11-7-12-20-49)64-46-44-62(48-66(64)68(63)54-33-29-52(30-34-54)50-21-13-8-14-22-50)72(58-25-17-10-18-26-58)60-41-37-56(38-42-60)70(4,5)6/h7-37,39-41,43-48H,38,42H2,1-6H3
InChIKeyCYGFBJCKRVAYBW-UHFFFAOYSA-N
XLogP20.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.28
LogP ≤ 520.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine with MolForge

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Related Compounds

N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-5,7,8-triphenyltriphenylen-2-amine
CID 89083639
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-methylaniline
CID 142315143
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944
9-[4-[3-tert-butyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 59844640
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-bis(4-phenylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010517
9,10-bis[4-(2-methylbut-3-en-2-yl)phenyl]-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
CID 170691684
9,10-dinaphthalen-1-yl-2-N,6-N-diphenyl-6-N-(4-phenylcyclohexa-1,3-dien-1-yl)-2-N-(4-phenylphenyl)anthracene-2,6-diamine
CID 89151841
6-N,6-N,16-N,16-N,3,10,13,20-octakis-phenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4(9),5,7,10,12,14(19),15,17-decaene-6,16-diamine
CID 166033321
(3R)-5-N'-(4-tert-butylphenyl)-5-N,5-N-diphenyl-5-N'-(4-phenylphenyl)-3,3'-spirobi[1,2-dihydroindene]-5,5'-diamine
CID 170780133

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine?
The IUPAC name of 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine (CID 89152592) is 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine.
What is the SMILES notation for 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine?
The canonical SMILES for 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine is CC(C)(C)C1=CC=C(N(c2ccccc2)c2ccc3c(-c4ccc(-c5ccccc5)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)ccc4c(-c4ccc(-c5ccccc5)cc4)c3c2)CC1.
What is the InChIKey of 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine?
The InChIKey is CYGFBJCKRVAYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H62N2/c1-69(2,3)55-35-39-59(40-36-55)71(57-23-15-9-16-24-57)61-43-45-63-65(47-61)67(53-31-27-51(28-32-53)49-19-11-7-12-20-49)64-46-44-62(48-66(64)68(63)54-33-29-52(30-34-54)50-21-13-8-14-22-50)72(58-25-17-10-18-26-58)60-41-37-56(38-42-60)70(4,5)6/h7-37,39-41,43-48H,38,42H2,1-6H3.
What are the key properties of 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine?
6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine has a molecular weight of 931.28 g/mol, XLogP of 20.22, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-2-N-(4-tert-butylphenyl)-2-N,6-N-diphenyl-9,10-bis(4-phenylphenyl)anthracene-2,6-diamine is sourced from PubChem (CID 89152592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).