N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C63H44N2 — CID 122527931

IUPACN-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3cc21
InChIInChI=1S/C63H44N2/c1-63(2)59-24-14-13-23-53(59)56-38-58-57-37-54-51-21-11-9-19-49(51)50-20-10-12-22-52(50)55(54)39-61(57)65(62(58)40-60(56)63)48-35-33-47(34-36-48)64(45-29-25-43(26-30-45)41-15-5-3-6-16-41)46-31-27-44(28-32-46)42-17-7-4-8-18-42/h3-40H,1-2H3
InChIKeyWMMVPQZTQRJZDI-UHFFFAOYSA-N
MW829.06 g/mol
LogP17.35
Rot. Bonds6

About N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 122527931) has the molecular formula C63H44N2 and a molecular weight of 829.06 g/mol. Its IUPAC name is N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID122527931
Molecular FormulaC63H44N2
Molecular Weight829.06 g/mol
Exact Mass828.35
IUPAC NameN-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3cc21
InChIInChI=1S/C63H44N2/c1-63(2)59-24-14-13-23-53(59)56-38-58-57-37-54-51-21-11-9-19-49(51)50-20-10-12-22-52(50)55(54)39-61(57)65(62(58)40-60(56)63)48-35-33-47(34-36-48)64(45-29-25-43(26-30-45)41-15-5-3-6-16-41)46-31-27-44(28-32-46)42-17-7-4-8-18-42/h3-40H,1-2H3
InChIKeyWMMVPQZTQRJZDI-UHFFFAOYSA-N
XLogP17.35
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

N-[4-[4-(23,23-dimethyl-19-azaoctacyclo[16.14.0.02,15.03,8.09,14.020,32.022,30.024,29]dotriaconta-1(18),2(15),3,5,7,9,11,13,16,20,22(30),24,26,28,31-pentadecaen-19-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 122527923
7,7-dimethyl-N,5-diphenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385651
3-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 90185823
4-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 66585298
7,7-dimethyl-N-(3-phenylphenyl)-N,5-bis(4-phenylphenyl)indeno[2,1-b]carbazol-3-amine
CID 137385657
24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-5-phenyl-N-(4-phenylphenyl)indeno[2,1-b]carbazol-2-amine
CID 66798022
N-[3-[3-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 90185797
N-(9,9-dimethylfluoren-2-yl)-16,16-dimethyl-N,12-bis(4-phenylphenyl)-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-9-amine
CID 137385898
7,7-dimethyl-5-phenyl-N,N-bis(4-phenylphenyl)indeno[2,1-b]carbazol-9-amine
CID 66805021
16,16-dimethyl-N-(3-phenylphenyl)-N,12-bis(4-phenylphenyl)-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-9-amine
CID 155791302
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]fluoren-2-amine
CID 177287712

Frequently Asked Questions

What is the IUPAC name of N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 122527931) is N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is CC1(C)c2ccccc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3cc21.
What is the InChIKey of N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is WMMVPQZTQRJZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N2/c1-63(2)59-24-14-13-23-53(59)56-38-58-57-37-54-51-21-11-9-19-49(51)50-20-10-12-22-52(50)55(54)39-61(57)65(62(58)40-60(56)63)48-35-33-47(34-36-48)64(45-29-25-43(26-30-45)41-15-5-3-6-16-41)46-31-27-44(28-32-46)42-17-7-4-8-18-42/h3-40H,1-2H3.
What are the key properties of N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 829.06 g/mol, XLogP of 17.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(28,28-dimethyl-32-azaoctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.022,27]dotriaconta-1(18),2,4,6,8,10,12,14,16,19,21(29),22,24,26,30-pentadecaen-32-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 122527931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).