8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine

C70H45N3 — CID 163495435

IUPAC8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
SMILESc1ccc(Nc2ccc3ccc4ccc(-c5ccc(N(c6ccc(-c7ccc8ccc9ccc(Nc%10ccccc%10)c%10ccc7c8c9%10)cc6)c6cc7ccccc7c7ccccc67)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C70H45N3/c1-3-12-51(13-4-1)71-64-41-29-48-21-19-46-27-35-56(60-37-39-62(64)69(48)67(46)60)44-23-31-53(32-24-44)73(66-43-50-11-7-8-16-55(50)58-17-9-10-18-59(58)66)54-33-25-45(26-34-54)57-36-28-47-20-22-49-30-42-65(72-52-14-5-2-6-15-52)63-40-38-61(57)68(47)70(49)63/h1-43,71-72H
InChIKeyCQHCBGNYMLESIT-UHFFFAOYSA-N
MW928.15 g/mol
LogP20.08
Rot. Bonds9

About 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine

8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine (PubChem CID 163495435) has the molecular formula C70H45N3 and a molecular weight of 928.15 g/mol. Its IUPAC name is 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine.

Molecular Properties

Compound Name8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
PubChem CID163495435
Molecular FormulaC70H45N3
Molecular Weight928.15 g/mol
Exact Mass927.36
IUPAC Name8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine
SMILESc1ccc(Nc2ccc3ccc4ccc(-c5ccc(N(c6ccc(-c7ccc8ccc9ccc(Nc%10ccccc%10)c%10ccc7c8c9%10)cc6)c6cc7ccccc7c7ccccc67)cc5)c5ccc2c3c45)cc1
InChIInChI=1S/C70H45N3/c1-3-12-51(13-4-1)71-64-41-29-48-21-19-46-27-35-56(60-37-39-62(64)69(48)67(46)60)44-23-31-53(32-24-44)73(66-43-50-11-7-8-16-55(50)58-17-9-10-18-59(58)66)54-33-25-45(26-34-54)57-36-28-47-20-22-49-30-42-65(72-52-14-5-2-6-15-52)63-40-38-61(57)68(47)70(49)63/h1-43,71-72H
InChIKeyCQHCBGNYMLESIT-UHFFFAOYSA-N
XLogP20.08
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.15
LogP ≤ 520.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-ylheptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412644
N-phenyl-4-[6-[4-(N-phenylanilino)phenyl]pyren-1-yl]aniline
CID 90215363
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N,N-bis(4-naphthalen-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167411336
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412849
N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine
CID 142722018
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N-(4-naphthalen-1-ylnaphthalen-1-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-9-amine
CID 166589643
1-N-(4-tert-butylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 166584273
4-chrysen-3-yl-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-1-amine
CID 170141734
N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;N-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]pyren-4-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-9-amine;4-phenyl-N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]aniline
CID 158650281

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine?
The IUPAC name of 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine (CID 163495435) is 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine.
What is the SMILES notation for 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine?
The canonical SMILES for 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine is c1ccc(Nc2ccc3ccc4ccc(-c5ccc(N(c6ccc(-c7ccc8ccc9ccc(Nc%10ccccc%10)c%10ccc7c8c9%10)cc6)c6cc7ccccc7c7ccccc67)cc5)c5ccc2c3c45)cc1.
What is the InChIKey of 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine?
The InChIKey is CQHCBGNYMLESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45N3/c1-3-12-51(13-4-1)71-64-41-29-48-21-19-46-27-35-56(60-37-39-62(64)69(48)67(46)60)44-23-31-53(32-24-44)73(66-43-50-11-7-8-16-55(50)58-17-9-10-18-59(58)66)54-33-25-45(26-34-54)57-36-28-47-20-22-49-30-42-65(72-52-14-5-2-6-15-52)63-40-38-61(57)68(47)70(49)63/h1-43,71-72H.
What are the key properties of 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine?
8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine has a molecular weight of 928.15 g/mol, XLogP of 20.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(8-anilinopyren-1-yl)-N-phenanthren-9-ylanilino]phenyl]-N-phenylpyren-1-amine is sourced from PubChem (CID 163495435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).