7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine

C59H60N2 — CID 71263458

IUPAC7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2c3c(c(N(c4ccc(CCCC)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C59H60N2/c1-8-10-16-41-24-32-46(33-25-41)60(48-36-28-43(29-37-48)40(3)4)57-50-20-12-13-21-51(50)58(56-53-23-15-19-44-18-14-22-52(54(44)53)55(56)57)61(47-34-26-42(27-35-47)17-11-9-2)49-38-30-45(31-39-49)59(5,6)7/h12-15,18-40H,8-11,16-17H2,1-7H3
InChIKeyMXGTZORUOBLXOJ-UHFFFAOYSA-N
MW797.14 g/mol
LogP17.69
Rot. Bonds13

About 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine

7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine (PubChem CID 71263458) has the molecular formula C59H60N2 and a molecular weight of 797.14 g/mol. Its IUPAC name is 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine.

Molecular Properties

Compound Name7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
PubChem CID71263458
Molecular FormulaC59H60N2
Molecular Weight797.14 g/mol
Exact Mass796.48
IUPAC Name7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine
SMILESCCCCc1ccc(N(c2ccc(C(C)C)cc2)c2c3c(c(N(c4ccc(CCCC)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2cccc4cccc-3c24)cc1
InChIInChI=1S/C59H60N2/c1-8-10-16-41-24-32-46(33-25-41)60(48-36-28-43(29-37-48)40(3)4)57-50-20-12-13-21-51(50)58(56-53-23-15-19-44-18-14-22-52(54(44)53)55(56)57)61(47-34-26-42(27-35-47)17-11-9-2)49-38-30-45(31-39-49)59(5,6)7/h12-15,18-40H,8-11,16-17H2,1-7H3
InChIKeyMXGTZORUOBLXOJ-UHFFFAOYSA-N
XLogP17.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.14
LogP ≤ 517.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine?
The IUPAC name of 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine (CID 71263458) is 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine.
What is the SMILES notation for 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine?
The canonical SMILES for 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine is CCCCc1ccc(N(c2ccc(C(C)C)cc2)c2c3c(c(N(c4ccc(CCCC)cc4)c4ccc(C(C)(C)C)cc4)c4ccccc24)-c2cccc4cccc-3c24)cc1.
What is the InChIKey of 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine?
The InChIKey is MXGTZORUOBLXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N2/c1-8-10-16-41-24-32-46(33-25-41)60(48-36-28-43(29-37-48)40(3)4)57-50-20-12-13-21-51(50)58(56-53-23-15-19-44-18-14-22-52(54(44)53)55(56)57)61(47-34-26-42(27-35-47)17-11-9-2)49-38-30-45(31-39-49)59(5,6)7/h12-15,18-40H,8-11,16-17H2,1-7H3.
What are the key properties of 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine?
7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine has a molecular weight of 797.14 g/mol, XLogP of 17.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,12-N-bis(4-butylphenyl)-7-N-(4-tert-butylphenyl)-12-N-(4-propan-2-ylphenyl)benzo[k]fluoranthene-7,12-diamine is sourced from PubChem (CID 71263458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).