3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine

C65H44N4 — CID 162712338

IUPAC3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine
SMILES[C-]#[N+]c1ccccc1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3[N+]#[C-])ccc12
InChIInChI=1S/C65H44N4/c1-65(2)59-42-55(69(63-20-12-10-18-61(63)67-4)53-32-27-46(28-33-53)50-24-22-44-14-6-8-16-48(44)40-50)35-38-57(59)58-36-29-51-41-54(34-37-56(51)64(58)65)68(62-19-11-9-17-60(62)66-3)52-30-25-45(26-31-52)49-23-21-43-13-5-7-15-47(43)39-49/h5-42H,1-2H3
InChIKeyBYTWBENEVREYOT-UHFFFAOYSA-N
MW881.10 g/mol
LogP18.83
Rot. Bonds8

About 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine

3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine (PubChem CID 162712338) has the molecular formula C65H44N4 and a molecular weight of 881.10 g/mol. Its IUPAC name is 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine.

Molecular Properties

Compound Name3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine
PubChem CID162712338
Molecular FormulaC65H44N4
Molecular Weight881.10 g/mol
Exact Mass880.36
IUPAC Name3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine
SMILES[C-]#[N+]c1ccccc1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3[N+]#[C-])ccc12
InChIInChI=1S/C65H44N4/c1-65(2)59-42-55(69(63-20-12-10-18-61(63)67-4)53-32-27-46(28-33-53)50-24-22-44-14-6-8-16-48(44)40-50)35-38-57(59)58-36-29-51-41-54(34-37-56(51)64(58)65)68(62-19-11-9-17-60(62)66-3)52-30-25-45(26-31-52)49-23-21-43-13-5-7-15-47(43)39-49/h5-42H,1-2H3
InChIKeyBYTWBENEVREYOT-UHFFFAOYSA-N
XLogP18.83
TPSA15.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.10
LogP ≤ 518.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N,9-N-bis(2-fluoro-4-naphthalen-2-ylphenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-fluorophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine;3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine
CID 163597322
2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
CID 166964855
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-naphthalen-2-ylphenyl)benzo[a]fluoren-6-amine
CID 164929570
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
N-dibenzofuran-4-yl-12,12-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoreno[1,2-b][1]benzofuran-2-amine
CID 164764699
9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)-N-phenyl-N-(6-phenylnaphthalen-2-yl)fluoren-2-amine
CID 118500358
N-(4-chrysen-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)fluoren-2-amine
CID 170675874
2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
CID 162712025
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-diphenylfluorene-2,7-diamine;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]fluoren-2-amine;N-[4-[4-(N-(4-naphthalen-2-ylphenyl)-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 162201655
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-naphthalen-2-ylphenyl)benzo[c]fluoren-4-amine
CID 146364512

Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine?
The IUPAC name of 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine (CID 162712338) is 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine.
What is the SMILES notation for 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine?
The canonical SMILES for 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine is [C-]#[N+]c1ccccc1N(c1ccc(-c2ccc3ccccc3c2)cc1)c1ccc2c(c1)C(C)(C)c1c-2ccc2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccccc3[N+]#[C-])ccc12.
What is the InChIKey of 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine?
The InChIKey is BYTWBENEVREYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H44N4/c1-65(2)59-42-55(69(63-20-12-10-18-61(63)67-4)53-32-27-46(28-33-53)50-24-22-44-14-6-8-16-48(44)40-50)35-38-57(59)58-36-29-51-41-54(34-37-56(51)64(58)65)68(62-19-11-9-17-60(62)66-3)52-30-25-45(26-31-52)49-23-21-43-13-5-7-15-47(43)39-49/h5-42H,1-2H3.
What are the key properties of 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine?
3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine has a molecular weight of 881.10 g/mol, XLogP of 18.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,9-N-bis(2-isocyanophenyl)-11,11-dimethyl-3-N,9-N-bis(4-naphthalen-2-ylphenyl)benzo[a]fluorene-3,9-diamine is sourced from PubChem (CID 162712338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).