4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine

C62H46N2 — CID 146413891

IUPAC4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine
SMILESC1=CCC2C(=C1)c1cccc3c1C2(c1ccccc1)c1ccccc1C3(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C62H46N2/c1-5-20-44(21-6-1)52-28-14-18-35-59(52)63-48-38-42-51(43-39-48)64(49-26-11-4-12-27-49)50-40-36-47(37-41-50)61(45-22-7-2-8-23-45)56-32-16-17-33-57(56)62(46-24-9-3-10-25-46)55-31-15-13-29-53(55)54-30-19-34-58(61)60(54)62/h1-30,32-43,55,63H,31H2
InChIKeyNPIQALXGNVXNNO-UHFFFAOYSA-N
MW819.06 g/mol
LogP15.57
Rot. Bonds9

About 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine

4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine (PubChem CID 146413891) has the molecular formula C62H46N2 and a molecular weight of 819.06 g/mol. Its IUPAC name is 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine
PubChem CID146413891
Molecular FormulaC62H46N2
Molecular Weight819.06 g/mol
Exact Mass818.37
IUPAC Name4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine
SMILESC1=CCC2C(=C1)c1cccc3c1C2(c1ccccc1)c1ccccc1C3(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C62H46N2/c1-5-20-44(21-6-1)52-28-14-18-35-59(52)63-48-38-42-51(43-39-48)64(49-26-11-4-12-27-49)50-40-36-47(37-41-50)61(45-22-7-2-8-23-45)56-32-16-17-33-57(56)62(46-24-9-3-10-25-46)55-31-15-13-29-53(55)54-30-19-34-58(61)60(54)62/h1-30,32-43,55,63H,31H2
InChIKeyNPIQALXGNVXNNO-UHFFFAOYSA-N
XLogP15.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.06
LogP ≤ 515.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
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CID 165158428
N-phenyl-2-[4-(N-phenylanilino)phenyl]aniline
CID 22497353
9,9-diphenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 155297414
9,9-diphenyl-N-(2-phenylphenyl)fluoren-4-amine
CID 155297416
N-[4-(1-cyclohexa-2,4-dien-1-yl-13-phenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 146413609
1-N,1-N-diphenyl-6-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-1,6-diamine
CID 168799136
9-phenyl-N-(2-phenylphenyl)-9-(4-phenylphenyl)fluoren-4-amine
CID 155297478
1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
CID 22034592
1'-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)spiro[8,8a-dihydrofluorene-9,9'-fluorene]-1-amine
CID 123911645
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158824840
2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)-N-(4-phenylphenyl)aniline
CID 146414017

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine (CID 146413891) is 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine is C1=CCC2C(=C1)c1cccc3c1C2(c1ccccc1)c1ccccc1C3(c1ccccc1)c1ccc(N(c2ccccc2)c2ccc(Nc3ccccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine?
The InChIKey is NPIQALXGNVXNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2/c1-5-20-44(21-6-1)52-28-14-18-35-59(52)63-48-38-42-51(43-39-48)64(49-26-11-4-12-27-49)50-40-36-47(37-41-50)61(45-22-7-2-8-23-45)56-32-16-17-33-57(56)62(46-24-9-3-10-25-46)55-31-15-13-29-53(55)54-30-19-34-58(61)60(54)62/h1-30,32-43,55,63H,31H2.
What are the key properties of 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine?
4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine has a molecular weight of 819.06 g/mol, XLogP of 15.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-4,6,8(20),9,11,14,16,18-octaenyl)phenyl]-4-N-phenyl-1-N-(2-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 146413891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).