4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline

C102H92B2N4 — CID 168795527

IUPAC4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B(c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C)c1cc(C(C)C)c2ccc3c(C(C)C)cc(B(c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4ccc1c2c43
InChIInChI=1S/C102H92B2N4/c1-67(2)93-65-95(103(99-69(5)57-85(58-70(99)6)105(77-37-21-13-22-38-77)78-39-23-14-24-40-78)100-71(7)59-86(60-72(100)8)106(79-41-25-15-26-42-79)80-43-27-16-28-44-80)91-55-56-92-96(66-94(68(3)4)90-54-53-89(93)97(91)98(90)92)104(101-73(9)61-87(62-74(101)10)107(81-45-29-17-30-46-81)82-47-31-18-32-48-82)102-75(11)63-88(64-76(102)12)108(83-49-33-19-34-50-83)84-51-35-20-36-52-84/h13-68H,1-12H3
InChIKeyMFBZJQSHZBZTJL-UHFFFAOYSA-N
MW1395.51 g/mol
LogP24.21
Rot. Bonds20

About 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline

4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline (PubChem CID 168795527) has the molecular formula C102H92B2N4 and a molecular weight of 1395.51 g/mol. Its IUPAC name is 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline
PubChem CID168795527
Molecular FormulaC102H92B2N4
Molecular Weight1395.51 g/mol
Exact Mass1394.75
IUPAC Name4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline
SMILESCc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B(c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C)c1cc(C(C)C)c2ccc3c(C(C)C)cc(B(c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4ccc1c2c43
InChIInChI=1S/C102H92B2N4/c1-67(2)93-65-95(103(99-69(5)57-85(58-70(99)6)105(77-37-21-13-22-38-77)78-39-23-14-24-40-78)100-71(7)59-86(60-72(100)8)106(79-41-25-15-26-42-79)80-43-27-16-28-44-80)91-55-56-92-96(66-94(68(3)4)90-54-53-89(93)97(91)98(90)92)104(101-73(9)61-87(62-74(101)10)107(81-45-29-17-30-46-81)82-47-31-18-32-48-82)102-75(11)63-88(64-76(102)12)108(83-49-33-19-34-50-83)84-51-35-20-36-52-84/h13-68H,1-12H3
InChIKeyMFBZJQSHZBZTJL-UHFFFAOYSA-N
XLogP24.21
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001395.51
LogP ≤ 524.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline with MolForge

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Related Compounds

di(anthracen-9-yl)-[8-di(anthracen-9-yl)boranyl-3,6-di(propan-2-yl)pyren-1-yl]borane
CID 168795596
di(anthracen-9-yl)-[6-di(anthracen-9-yl)boranyl-3,8-di(propan-2-yl)pyren-1-yl]borane
CID 168795531
5-[6-[4,6-dimethyl-2,8-bis(N-phenylanilino)benzo[b][1]benzoborol-5-yl]-3,8-di(propan-2-yl)pyren-1-yl]-4,6-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b][1]benzoborole-2,8-diamine
CID 170683802
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
6-bis(2,4,6-trimethylphenyl)boranyl-3,8-dimethyl-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 140727779
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
N-[3,4-di(propan-2-yl)phenyl]-4-methyl-N-phenyl-3-propan-2-ylaniline
CID 129035271
1-N,3-N-bis(2-methyl-6-phenylphenyl)-1-N,3-N-diphenyl-6,8-di(propan-2-yl)pyrene-1,3-diamine
CID 129063005
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930041
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635

Frequently Asked Questions

What is the IUPAC name of 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline?
The IUPAC name of 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline (CID 168795527) is 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline.
What is the SMILES notation for 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline?
The canonical SMILES for 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline is Cc1cc(N(c2ccccc2)c2ccccc2)cc(C)c1B(c1c(C)cc(N(c2ccccc2)c2ccccc2)cc1C)c1cc(C(C)C)c2ccc3c(C(C)C)cc(B(c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4c(C)cc(N(c5ccccc5)c5ccccc5)cc4C)c4ccc1c2c43.
What is the InChIKey of 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline?
The InChIKey is MFBZJQSHZBZTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H92B2N4/c1-67(2)93-65-95(103(99-69(5)57-85(58-70(99)6)105(77-37-21-13-22-38-77)78-39-23-14-24-40-78)100-71(7)59-86(60-72(100)8)106(79-41-25-15-26-42-79)80-43-27-16-28-44-80)91-55-56-92-96(66-94(68(3)4)90-54-53-89(93)97(91)98(90)92)104(101-73(9)61-87(62-74(101)10)107(81-45-29-17-30-46-81)82-47-31-18-32-48-82)102-75(11)63-88(64-76(102)12)108(83-49-33-19-34-50-83)84-51-35-20-36-52-84/h13-68H,1-12H3.
What are the key properties of 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline?
4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline has a molecular weight of 1395.51 g/mol, XLogP of 24.21, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-bis[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl-3,6-di(propan-2-yl)pyren-1-yl]-[2,6-dimethyl-4-(N-phenylanilino)phenyl]boranyl]-3,5-dimethyl-N,N-diphenylaniline is sourced from PubChem (CID 168795527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).