2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine

C50H52N6 — CID 102026708

IUPAC2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine
SMILESCC(C)(C)c1ccc2nc3ccc(C(C)(C)C)cc3c(C(=[N+]=[N-])c3cccc(C(=[N+]=[N-])c4c5cc(C(C)(C)C)ccc5nc5ccc(C(C)(C)C)cc45)c3)c2c1
InChIInChI=1S/C50H52N6/c1-47(2,3)31-16-20-39-35(25-31)43(36-26-32(48(4,5)6)17-21-40(36)53-39)45(55-51)29-14-13-15-30(24-29)46(56-52)44-37-27-33(49(7,8)9)18-22-41(37)54-42-23-19-34(28-38(42)44)50(10,11)12/h13-28H,1-12H3
InChIKeySMECWJAWHBLBTJ-UHFFFAOYSA-N
MW737.01 g/mol
LogP12.41
Rot. Bonds4

About 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine

2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine (PubChem CID 102026708) has the molecular formula C50H52N6 and a molecular weight of 737.01 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine
PubChem CID102026708
Molecular FormulaC50H52N6
Molecular Weight737.01 g/mol
Exact Mass736.43
IUPAC Name2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine
SMILESCC(C)(C)c1ccc2nc3ccc(C(C)(C)C)cc3c(C(=[N+]=[N-])c3cccc(C(=[N+]=[N-])c4c5cc(C(C)(C)C)ccc5nc5ccc(C(C)(C)C)cc45)c3)c2c1
InChIInChI=1S/C50H52N6/c1-47(2,3)31-16-20-39-35(25-31)43(36-26-32(48(4,5)6)17-21-40(36)53-39)45(55-51)29-14-13-15-30(24-29)46(56-52)44-37-27-33(49(7,8)9)18-22-41(37)54-42-23-19-34(28-38(42)44)50(10,11)12/h13-28H,1-12H3
InChIKeySMECWJAWHBLBTJ-UHFFFAOYSA-N
XLogP12.41
TPSA98.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.01
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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14,29-ditert-butyl-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
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9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine?
The IUPAC name of 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine (CID 102026708) is 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine.
What is the SMILES notation for 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine?
The canonical SMILES for 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine is CC(C)(C)c1ccc2nc3ccc(C(C)(C)C)cc3c(C(=[N+]=[N-])c3cccc(C(=[N+]=[N-])c4c5cc(C(C)(C)C)ccc5nc5ccc(C(C)(C)C)cc45)c3)c2c1.
What is the InChIKey of 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine?
The InChIKey is SMECWJAWHBLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N6/c1-47(2,3)31-16-20-39-35(25-31)43(36-26-32(48(4,5)6)17-21-40(36)53-39)45(55-51)29-14-13-15-30(24-29)46(56-52)44-37-27-33(49(7,8)9)18-22-41(37)54-42-23-19-34(28-38(42)44)50(10,11)12/h13-28H,1-12H3.
What are the key properties of 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine?
2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine has a molecular weight of 737.01 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[diazo-[3-[diazo-(2,7-ditert-butylacridin-9-yl)methyl]phenyl]methyl]acridine is sourced from PubChem (CID 102026708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).