N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline

C63H45N — CID 122493690

IUPACN-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C63H45N/c1-63(2)61-38-31-49(39-59(61)60-40-57-55-19-11-9-17-53(55)54-18-10-12-20-56(54)58(57)41-62(60)63)48-29-36-52(37-30-48)64(50-32-25-46(26-33-50)43-15-7-4-8-16-43)51-34-27-47(28-35-51)45-23-21-44(22-24-45)42-13-5-3-6-14-42/h3-41H,1-2H3
InChIKeyCPESGZOKNWYQAK-UHFFFAOYSA-N
MW816.06 g/mol
LogP17.59
Rot. Bonds7

About N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline

N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 122493690) has the molecular formula C63H45N and a molecular weight of 816.06 g/mol. Its IUPAC name is N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID122493690
Molecular FormulaC63H45N
Molecular Weight816.06 g/mol
Exact Mass815.36
IUPAC NameN-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C63H45N/c1-63(2)61-38-31-49(39-59(61)60-40-57-55-19-11-9-17-53(55)54-18-10-12-20-56(54)58(57)41-62(60)63)48-29-36-52(37-30-48)64(50-32-25-46(26-33-50)43-15-7-4-8-16-43)51-34-27-47(28-35-51)45-23-21-44(22-24-45)42-13-5-3-6-14-42/h3-41H,1-2H3
InChIKeyCPESGZOKNWYQAK-UHFFFAOYSA-N
XLogP17.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline with MolForge

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Related Compounds

N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 122493599
N-phenyl-4-(4-phenylphenyl)-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 138462004
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4-phenylaniline
CID 122493609
2-N,6-N-bis(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9,10-diphenyl-2-N,6-N-bis(4-phenylphenyl)anthracene-2,6-diamine
CID 122663765
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158242505
N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 122493607
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138498501
9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-3-amine
CID 121285785
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697
9,9-dimethyl-6-naphthalen-2-yl-N,N-bis(4-phenylphenyl)fluoren-2-amine
CID 130250393

Frequently Asked Questions

What is the IUPAC name of N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline (CID 122493690) is N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline is CC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is CPESGZOKNWYQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N/c1-63(2)61-38-31-49(39-59(61)60-40-57-55-19-11-9-17-53(55)54-18-10-12-20-56(54)58(57)41-62(60)63)48-29-36-52(37-30-48)64(50-32-25-46(26-33-50)43-15-7-4-8-16-43)51-34-27-47(28-35-51)45-23-21-44(22-24-45)42-13-5-3-6-14-42/h3-41H,1-2H3.
What are the key properties of N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline?
N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 816.06 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 122493690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).