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

C58H54N2 — CID 167415283

IUPAC6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc1
InChIInChI=1S/C58H54N2/c1-56(2,3)40-29-23-39(24-30-40)55-47(57(4,5)6)35-42(36-48(55)58(7,8)9)59(41-17-11-10-12-18-41)51-33-27-37-26-32-46-52(34-28-38-25-31-45(51)53(37)54(38)46)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h10-36H,1-9H3
InChIKeyRKDDHRSOKMPQRR-UHFFFAOYSA-N
MW779.08 g/mol
LogP16.71
Rot. Bonds5

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

6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine (PubChem CID 167415283) has the molecular formula C58H54N2 and a molecular weight of 779.08 g/mol. Its IUPAC name is 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine.

Molecular Properties

Compound Name6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
PubChem CID167415283
Molecular FormulaC58H54N2
Molecular Weight779.08 g/mol
Exact Mass778.43
IUPAC Name6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine
SMILESCC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc1
InChIInChI=1S/C58H54N2/c1-56(2,3)40-29-23-39(24-30-40)55-47(57(4,5)6)35-42(36-48(55)58(7,8)9)59(41-17-11-10-12-18-41)51-33-27-37-26-32-46-52(34-28-38-25-31-45(51)53(37)54(38)46)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h10-36H,1-9H3
InChIKeyRKDDHRSOKMPQRR-UHFFFAOYSA-N
XLogP16.71
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 516.71
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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Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167414960
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415401
N-(4-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-N-[3,5-ditert-butyl-4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
CID 167415563
6-carbazol-9-yl-N-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
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-(3,6-ditert-butylcarbazol-9-yl)-N-phenyl-N-[4-(4-phenylphenyl)phenyl]pyren-1-amine
CID 167415567
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
N-[2-(4-tert-butylphenyl)-5-(3,5-ditert-butylphenyl)phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415884
6-(3,6-ditert-butylcarbazol-9-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167415758

Frequently Asked Questions

What is the IUPAC name of 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine?
The IUPAC name of 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine (CID 167415283) is 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine.
What is the SMILES notation for 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine?
The canonical SMILES for 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine is CC(C)(C)c1ccc(-c2c(C(C)(C)C)cc(N(c3ccccc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2C(C)(C)C)cc1.
What is the InChIKey of 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine?
The InChIKey is RKDDHRSOKMPQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N2/c1-56(2,3)40-29-23-39(24-30-40)55-47(57(4,5)6)35-42(36-48(55)58(7,8)9)59(41-17-11-10-12-18-41)51-33-27-37-26-32-46-52(34-28-38-25-31-45(51)53(37)54(38)46)60-49-21-15-13-19-43(49)44-20-14-16-22-50(44)60/h10-36H,1-9H3.
What are the key properties of 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine?
6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine has a molecular weight of 779.08 g/mol, XLogP of 16.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbazol-9-yl-N-[3,5-ditert-butyl-4-(4-tert-butylphenyl)phenyl]-N-phenylpyren-1-amine is sourced from PubChem (CID 167415283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).