1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine

C76H50N4 — CID 89491387

IUPAC1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C76H50N4/c1-5-17-57(18-6-1)77(61-39-29-51(30-40-61)55-37-47-73-67(49-55)63-25-13-15-27-69(63)79(73)59-21-9-3-10-22-59)71-45-35-53-34-44-66-72(46-36-54-33-43-65(71)75(53)76(54)66)78(58-19-7-2-8-20-58)62-41-31-52(32-42-62)56-38-48-74-68(50-56)64-26-14-16-28-70(64)80(74)60-23-11-4-12-24-60/h1-50H
InChIKeySBCJNLXZWTVHNH-UHFFFAOYSA-N
MW1019.26 g/mol
LogP21.05
Rot. Bonds10

About 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine

1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine (PubChem CID 89491387) has the molecular formula C76H50N4 and a molecular weight of 1019.26 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
PubChem CID89491387
Molecular FormulaC76H50N4
Molecular Weight1019.26 g/mol
Exact Mass1018.40
IUPAC Name1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
SMILESc1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C76H50N4/c1-5-17-57(18-6-1)77(61-39-29-51(30-40-61)55-37-47-73-67(49-55)63-25-13-15-27-69(63)79(73)59-21-9-3-10-22-59)71-45-35-53-34-44-66-72(46-36-54-33-43-65(71)75(53)76(54)66)78(58-19-7-2-8-20-58)62-41-31-52(32-42-62)56-38-48-74-68(50-56)64-26-14-16-28-70(64)80(74)60-23-11-4-12-24-60/h1-50H
InChIKeySBCJNLXZWTVHNH-UHFFFAOYSA-N
XLogP21.05
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001019.26
LogP ≤ 521.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370
N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline
CID 90164565
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563
4-(9-phenylcarbazol-3-yl)-N-[4-(9-phenylcarbazol-2-yl)naphthalen-1-yl]-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]naphthalen-1-amine;4-(9-phenylcarbazol-2-yl)-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-1-amine
CID 157357490
4-(9-phenylcarbazol-2-yl)-N,N-bis[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]naphthalen-1-amine;4-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 158955630
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118402405
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 59470040
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-(4-phenylphenyl)triphenylen-2-amine;N-phenyl-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]triphenylen-2-amine
CID 158886945
N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956515
N,N,2-triphenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 142704370

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine (CID 89491387) is 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine is c1ccc(N(c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)c2ccc3ccc4c(N(c5ccccc5)c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine?
The InChIKey is SBCJNLXZWTVHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H50N4/c1-5-17-57(18-6-1)77(61-39-29-51(30-40-61)55-37-47-73-67(49-55)63-25-13-15-27-69(63)79(73)59-21-9-3-10-22-59)71-45-35-53-34-44-66-72(46-36-54-33-43-65(71)75(53)76(54)66)78(58-19-7-2-8-20-58)62-41-31-52(32-42-62)56-38-48-74-68(50-56)64-26-14-16-28-70(64)80(74)60-23-11-4-12-24-60/h1-50H.
What are the key properties of 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine?
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 1019.26 g/mol, XLogP of 21.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 89491387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).