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

C68H66N2 — CID 167415714

IUPACN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-29-21-43(22-30-49)48-39-52(68(10,11)12)42-54(40-48)69(53-31-23-44(24-32-53)47-37-50(66(4,5)6)41-51(38-47)67(7,8)9)61-35-27-45-26-34-58-62(36-28-46-25-33-57(61)63(45)64(46)58)70-59-19-15-13-17-55(59)56-18-14-16-20-60(56)70/h13-42H,1-12H3
InChIKeyCWKMVINXUNTCOW-UHFFFAOYSA-N
MW911.29 g/mol
LogP19.67
Rot. Bonds6

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

N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine (PubChem CID 167415714) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
PubChem CID167415714
Molecular FormulaC68H66N2
Molecular Weight911.29 g/mol
Exact Mass910.52
IUPAC NameN-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(N(c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C68H66N2/c1-65(2,3)49-29-21-43(22-30-49)48-39-52(68(10,11)12)42-54(40-48)69(53-31-23-44(24-32-53)47-37-50(66(4,5)6)41-51(38-47)67(7,8)9)61-35-27-45-26-34-58-62(36-28-46-25-33-57(61)63(45)64(46)58)70-59-19-15-13-17-55(59)56-18-14-16-20-60(56)70/h13-42H,1-12H3
InChIKeyCWKMVINXUNTCOW-UHFFFAOYSA-N
XLogP19.67
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.29
LogP ≤ 519.67
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-(3,5-ditert-butylphenyl)phenyl]phenyl]-6-carbazol-9-yl-N-phenylpyren-1-amine
CID 167415883
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-(3,5-ditert-butylphenyl)-N-(4-phenylphenyl)pyren-1-amine
CID 167414871
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-tert-butylphenyl)-N-(3-tert-butyl-5-phenylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)pyren-1-amine
CID 167415245
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-phenylphenyl)-6-carbazol-9-yl-N-(3-phenylphenyl)pyren-1-amine
CID 167415378
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-[3-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-N-(3,5-diphenylphenyl)pyren-1-amine
CID 167415918
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-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The IUPAC name of 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) is N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine.
What is the SMILES notation for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The canonical SMILES for N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is CC(C)(C)c1ccc(-c2cc(N(c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)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-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
The InChIKey is CWKMVINXUNTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N2/c1-65(2,3)49-29-21-43(22-30-49)48-39-52(68(10,11)12)42-54(40-48)69(53-31-23-44(24-32-53)47-37-50(66(4,5)6)41-51(38-47)67(7,8)9)61-35-27-45-26-34-58-62(36-28-46-25-33-57(61)63(45)64(46)58)70-59-19-15-13-17-55(59)56-18-14-16-20-60(56)70/h13-42H,1-12H3.
What are the key properties of N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine?
N-[3-tert-butyl-5-(4-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine has a molecular weight of 911.29 g/mol, XLogP of 19.67, 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-tert-butylphenyl)phenyl]-6-carbazol-9-yl-N-[4-(3,5-ditert-butylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).