N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline

C61H48N2 — CID 142363433

IUPACN-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
SMILESC/C=C\C(=C/CC)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C61H48N2/c1-3-16-44(17-4-2)46-28-36-50(37-29-46)62(51-38-30-47(31-39-51)45-18-6-5-7-19-45)52-40-32-48(33-41-52)49-34-42-53(43-35-49)63-60-26-14-12-24-58(60)56-22-10-8-20-54(56)55-21-9-11-23-57(55)59-25-13-15-27-61(59)63/h3,5-43H,4H2,1-2H3/b16-3-,44-17+
InChIKeyYKIXCBVBJGJNSW-LDSFVGCPSA-N
MW809.07 g/mol
LogP17.39
Rot. Bonds9

About N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline

N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline (PubChem CID 142363433) has the molecular formula C61H48N2 and a molecular weight of 809.07 g/mol. Its IUPAC name is N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
PubChem CID142363433
Molecular FormulaC61H48N2
Molecular Weight809.07 g/mol
Exact Mass808.38
IUPAC NameN-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline
SMILESC/C=C\C(=C/CC)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C61H48N2/c1-3-16-44(17-4-2)46-28-36-50(37-29-46)62(51-38-30-47(31-39-51)45-18-6-5-7-19-45)52-40-32-48(33-41-52)49-34-42-53(43-35-49)63-60-26-14-12-24-58(60)56-22-10-8-20-54(56)55-21-9-11-23-57(55)59-25-13-15-27-61(59)63/h3,5-43H,4H2,1-2H3/b16-3-,44-17+
InChIKeyYKIXCBVBJGJNSW-LDSFVGCPSA-N
XLogP17.39
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.07
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline with MolForge

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Related Compounds

N-[4-[4-[4-(N-(4-carbazol-9-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 156545419
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 160833805
N,4-bis(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 90296019
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[9-(4-prop-1-en-2-ylphenyl)carbazol-3-yl]phenyl]phenyl]aniline
CID 58568883
6-[9-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-6-hydroxycarbazol-3-yl]-9-(4-phenylphenyl)carbazol-3-ol
CID 142356989
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzothiophen-2-amine
CID 126691233
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-[4-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]phenyl]-4-phenylaniline
CID 170050294
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
N-(4-carbazol-9-ylphenyl)-4-(4-phenylphenyl)-N-[4-(4-triphenylen-2-ylphenyl)phenyl]aniline
CID 146578481
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline?
The IUPAC name of N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline (CID 142363433) is N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline.
What is the SMILES notation for N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline?
The canonical SMILES for N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline is C/C=C\C(=C/CC)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc(-n4c5ccccc5c5ccccc5c5ccccc5c5ccccc54)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline?
The InChIKey is YKIXCBVBJGJNSW-LDSFVGCPSA-N. The full InChI is InChI=1S/C61H48N2/c1-3-16-44(17-4-2)46-28-36-50(37-29-46)62(51-38-30-47(31-39-51)45-18-6-5-7-19-45)52-40-32-48(33-41-52)49-34-42-53(43-35-49)63-60-26-14-12-24-58(60)56-22-10-8-20-54(56)55-21-9-11-23-57(55)59-25-13-15-27-61(59)63/h3,5-43H,4H2,1-2H3/b16-3-,44-17+.
What are the key properties of N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline?
N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline has a molecular weight of 809.07 g/mol, XLogP of 17.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaen-20-yl)phenyl]phenyl]-N-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-phenylaniline is sourced from PubChem (CID 142363433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).