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

C64H58N2 — CID 167415883

IUPACN-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C64H58N2/c1-62(2,3)47-35-45(36-48(39-47)63(4,5)6)41-23-25-42(26-24-41)46-37-49(64(7,8)9)40-51(38-46)65(50-17-11-10-12-18-50)58-33-29-43-28-32-55-59(34-30-44-27-31-54(58)60(43)61(44)55)66-56-21-15-13-19-52(56)53-20-14-16-22-57(53)66/h10-40H,1-9H3
InChIKeyHHZFUIMUFPEGPU-UHFFFAOYSA-N
MW855.18 g/mol
LogP18.38
Rot. Bonds6

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

N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (PubChem CID 167415883) has the molecular formula C64H58N2 and a molecular weight of 855.18 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
PubChem CID167415883
Molecular FormulaC64H58N2
Molecular Weight855.18 g/mol
Exact Mass854.46
IUPAC NameN-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
SMILESCC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1
InChIInChI=1S/C64H58N2/c1-62(2,3)47-35-45(36-48(39-47)63(4,5)6)41-23-25-42(26-24-41)46-37-49(64(7,8)9)40-51(38-46)65(50-17-11-10-12-18-50)58-33-29-43-28-32-55-59(34-30-44-27-31-54(58)60(43)61(44)55)66-56-21-15-13-19-52(56)53-20-14-16-22-57(53)66/h10-40H,1-9H3
InChIKeyHHZFUIMUFPEGPU-UHFFFAOYSA-N
XLogP18.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.18
LogP ≤ 518.38
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-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415766
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-phenylphenyl)pyren-1-amine
CID 167414871
N-(3-tert-butyl-5-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378
6-carbazol-9-yl-N-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
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
N-[4-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415757
6-carbazol-9-yl-N,N-bis[3-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415185
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
N-(4-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3,5-ditert-butylphenyl)-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415039

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The IUPAC name of N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine (CID 167415883) is N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine.
What is the SMILES notation for N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The canonical SMILES for N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is CC(C)(C)c1cc(-c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc(N(c2ccccc2)c2ccc3ccc4c(-n5c6ccccc6c6ccccc65)ccc5ccc2c3c54)c1.
What is the InChIKey of N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
The InChIKey is HHZFUIMUFPEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N2/c1-62(2,3)47-35-45(36-48(39-47)63(4,5)6)41-23-25-42(26-24-41)46-37-49(64(7,8)9)40-51(38-46)65(50-17-11-10-12-18-50)58-33-29-43-28-32-55-59(34-30-44-27-31-54(58)60(43)61(44)55)66-56-21-15-13-19-52(56)53-20-14-16-22-57(53)66/h10-40H,1-9H3.
What are the key properties of N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine?
N-[3-tert-butyl-5-[4-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine has a molecular weight of 855.18 g/mol, XLogP of 18.38, 6 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-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine is sourced from PubChem (CID 167415883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).