3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine

C61H47N3 — CID 146601454

IUPAC3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C61H47N3/c1-61(2)59-40-38-55(43-58(59)57-39-35-46-21-15-16-32-56(46)60(57)61)64(53-30-17-28-51(41-53)62(47-22-9-4-10-23-47)48-24-11-5-12-25-48)54-31-18-29-52(42-54)63(49-26-13-6-14-27-49)50-36-33-45(34-37-50)44-19-7-3-8-20-44/h3-43H,1-2H3
InChIKeyCZRDBFNRZVBSKL-UHFFFAOYSA-N
MW822.07 g/mol
LogP17.22
Rot. Bonds10

About 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine

3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine (PubChem CID 146601454) has the molecular formula C61H47N3 and a molecular weight of 822.07 g/mol. Its IUPAC name is 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
PubChem CID146601454
Molecular FormulaC61H47N3
Molecular Weight822.07 g/mol
Exact Mass821.38
IUPAC Name3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2ccc3ccccc3c21
InChIInChI=1S/C61H47N3/c1-61(2)59-40-38-55(43-58(59)57-39-35-46-21-15-16-32-56(46)60(57)61)64(53-30-17-28-51(41-53)62(47-22-9-4-10-23-47)48-24-11-5-12-25-48)54-31-18-29-52(42-54)63(49-26-13-6-14-27-49)50-36-33-45(34-37-50)44-19-7-3-8-20-44/h3-43H,1-2H3
InChIKeyCZRDBFNRZVBSKL-UHFFFAOYSA-N
XLogP17.22
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.07
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-11,11-dimethyl-N-phenylbenzo[a]fluoren-9-amine
CID 170179875
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-(4-methylphenyl)benzo[a]fluoren-9-amine;N-(11,11-dimethylbenzo[a]fluoren-9-yl)-11,11-dimethyl-N-phenylbenzo[a]fluoren-9-amine;11,11-dimethyl-N,N-bis(4-phenylphenyl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[a]fluoren-9-amine
CID 160513135
3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 171052168
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
11,11-dimethyl-N-phenyl-N-[4-[2-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]benzo[a]fluoren-8-amine
CID 156524620
N-[4-(11,11-dimethylbenzo[a]fluoren-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139363610
11,11,12,12-tetramethyl-N-phenanthren-3-yl-N-(4-phenylphenyl)indeno[2,1-a]fluoren-2-amine
CID 118122816
3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 171052273
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 170139092
9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-amine
CID 130290091

Frequently Asked Questions

What is the IUPAC name of 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine (CID 146601454) is 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine is CC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2ccc3ccccc3c21.
What is the InChIKey of 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine?
The InChIKey is CZRDBFNRZVBSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N3/c1-61(2)59-40-38-55(43-58(59)57-39-35-46-21-15-16-32-56(46)60(57)61)64(53-30-17-28-51(41-53)62(47-22-9-4-10-23-47)48-24-11-5-12-25-48)54-31-18-29-52(42-54)63(49-26-13-6-14-27-49)50-36-33-45(34-37-50)44-19-7-3-8-20-44/h3-43H,1-2H3.
What are the key properties of 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine?
3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine has a molecular weight of 822.07 g/mol, XLogP of 17.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 146601454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).