N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine

C54H46N2 — CID 167415401

IUPACN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C54H46N2/c1-53(2,3)39-26-20-35(21-27-39)38-32-40(54(4,5)6)34-42(33-38)55(41-14-8-7-9-15-41)49-30-24-36-23-29-46-50(31-25-37-22-28-45(49)51(36)52(37)46)56-47-18-12-10-16-43(47)44-17-11-13-19-48(44)56/h7-34H,1-6H3
InChIKeyHZPJJPPSUCLDSX-UHFFFAOYSA-N
MW722.98 g/mol
LogP15.41
Rot. Bonds5

About N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine

N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (PubChem CID 167415401) has the molecular formula C54H46N2 and a molecular weight of 722.98 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
PubChem CID167415401
Molecular FormulaC54H46N2
Molecular Weight722.98 g/mol
Exact Mass722.37
IUPAC NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C54H46N2/c1-53(2,3)39-26-20-35(21-27-39)38-32-40(54(4,5)6)34-42(33-38)55(41-14-8-7-9-15-41)49-30-24-36-23-29-46-50(31-25-37-22-28-45(49)51(36)52(37)46)56-47-18-12-10-16-43(47)44-17-11-13-19-48(44)56/h7-34H,1-6H3
InChIKeyHZPJJPPSUCLDSX-UHFFFAOYSA-N
XLogP15.41
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.98
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415714
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
N-(3-tert-butyl-5-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
N-[3,5-bis(4-methylphenyl)phenyl]-6-carbazol-9-yl-N-[4-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]pyren-1-amine
CID 167414983
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414948
N-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415768
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The IUPAC name of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (CID 167415401) is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.
What is the SMILES notation for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The canonical SMILES for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is CC(C)(C)c1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The InChIKey is HZPJJPPSUCLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N2/c1-53(2,3)39-26-20-35(21-27-39)38-32-40(54(4,5)6)34-42(33-38)55(41-14-8-7-9-15-41)49-30-24-36-23-29-46-50(31-25-37-22-28-45(49)51(36)52(37)46)56-47-18-12-10-16-43(47)44-17-11-13-19-48(44)56/h7-34H,1-6H3.
What are the key properties of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine has a molecular weight of 722.98 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 167415401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).