6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine

C77H58N2 — CID 90250826

IUPAC6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C)cc6)c6ccc(C)cc6)ccc6ccc3c4c65)cc2-c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)cc1
InChIInChI=1S/C77H58N2/c1-47-15-29-55(30-16-47)78(56-31-17-48(2)18-32-56)73-41-27-52-24-39-65-59(37-23-51-25-40-66(73)76(52)75(51)65)53-28-42-74(79(57-33-19-49(3)20-34-57)58-35-21-50(4)22-36-58)67(43-53)54-26-38-64-70-45-68-62-13-9-7-11-60(62)61-12-8-10-14-63(61)69(68)46-72(70)77(5,6)71(64)44-54/h7-46H,1-6H3
InChIKeyKXUVTAIYDTWYNK-UHFFFAOYSA-N
MW1011.32 g/mol
LogP21.86
Rot. Bonds8

About 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine

6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine (PubChem CID 90250826) has the molecular formula C77H58N2 and a molecular weight of 1011.32 g/mol. Its IUPAC name is 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine.

Molecular Properties

Compound Name6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine
PubChem CID90250826
Molecular FormulaC77H58N2
Molecular Weight1011.32 g/mol
Exact Mass1010.46
IUPAC Name6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C)cc6)c6ccc(C)cc6)ccc6ccc3c4c65)cc2-c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)cc1
InChIInChI=1S/C77H58N2/c1-47-15-29-55(30-16-47)78(56-31-17-48(2)18-32-56)73-41-27-52-24-39-65-59(37-23-51-25-40-66(73)76(52)75(51)65)53-28-42-74(79(57-33-19-49(3)20-34-57)58-35-21-50(4)22-36-58)67(43-53)54-26-38-64-70-45-68-62-13-9-7-11-60(62)61-12-8-10-14-63(61)69(68)46-72(70)77(5,6)71(64)44-54/h7-46H,1-6H3
InChIKeyKXUVTAIYDTWYNK-UHFFFAOYSA-N
XLogP21.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.32
LogP ≤ 521.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine with MolForge

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Related Compounds

6-[4-(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)phenyl]-N-naphthalen-2-yl-N-phenylpyren-1-amine
CID 90250824
20-[3-(6-ethylpyren-1-yl)phenyl]-23,23-dimethylhexacyclo[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-dodecaene
CID 123401942
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-N,1-N,6-N,6-N-tetrakis[4-[4-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-2,6-dimethylphenyl]phenyl]phenyl]pyrene-1,6-diamine
CID 170258203
N-[6-[4-(N-(2,4-diphenylphenyl)-4-methylanilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine;N-[6-[4-(4-methyl-N-(2-phenylphenyl)anilino)phenyl]pyren-1-yl]-N-phenyldibenzofuran-4-amine
CID 161073690
N,2,4-triphenyl-N-[4-(6-phenylpyren-1-yl)phenyl]aniline
CID 118012236
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
N-(7,7-dimethyl-9-phenylbenzo[a]phenalen-1-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232118
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
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 118428490

Frequently Asked Questions

What is the IUPAC name of 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine?
The IUPAC name of 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine (CID 90250826) is 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine.
What is the SMILES notation for 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine?
The canonical SMILES for 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4ccc5c(N(c6ccc(C)cc6)c6ccc(C)cc6)ccc6ccc3c4c65)cc2-c2ccc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)cc1.
What is the InChIKey of 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine?
The InChIKey is KXUVTAIYDTWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H58N2/c1-47-15-29-55(30-16-47)78(56-31-17-48(2)18-32-56)73-41-27-52-24-39-65-59(37-23-51-25-40-66(73)76(52)75(51)65)53-28-42-74(79(57-33-19-49(3)20-34-57)58-35-21-50(4)22-36-58)67(43-53)54-26-38-64-70-45-68-62-13-9-7-11-60(62)61-12-8-10-14-63(61)69(68)46-72(70)77(5,6)71(64)44-54/h7-46H,1-6H3.
What are the key properties of 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine?
6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine has a molecular weight of 1011.32 g/mol, XLogP of 21.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(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)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)pyren-1-amine is sourced from PubChem (CID 90250826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).