20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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

C59H44 — CID 123399996

IUPAC20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C59H44/c1-58(2,3)53-30-24-37-20-28-47-44(25-19-36-21-29-48(53)57(37)56(36)47)45-26-22-38(31-49(45)35-13-7-6-8-14-35)39-23-27-46-52-33-50-42-17-11-9-15-40(42)41-16-10-12-18-43(41)51(50)34-55(52)59(4,5)54(46)32-39/h6-34H,1-5H3
InChIKeyNNBPFRJRSOVTSD-UHFFFAOYSA-N
MW753.00 g/mol
LogP16.65
Rot. Bonds3

About 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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

20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 (PubChem CID 123399996) has the molecular formula C59H44 and a molecular weight of 753.00 g/mol. Its IUPAC name is 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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.

Molecular Properties

Compound Name20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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
PubChem CID123399996
Molecular FormulaC59H44
Molecular Weight753.00 g/mol
Exact Mass752.34
IUPAC Name20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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
SMILESCC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)cc4-c4ccccc4)ccc4ccc1c2c43
InChIInChI=1S/C59H44/c1-58(2,3)53-30-24-37-20-28-47-44(25-19-36-21-29-48(53)57(37)56(36)47)45-26-22-38(31-49(45)35-13-7-6-8-14-35)39-23-27-46-52-33-50-42-17-11-9-15-40(42)41-16-10-12-18-43(41)51(50)34-55(52)59(4,5)54(46)32-39/h6-34H,1-5H3
InChIKeyNNBPFRJRSOVTSD-UHFFFAOYSA-N
XLogP16.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 516.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 with MolForge

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Related Compounds

1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1-[9,9-dimethyl-7-(4-pyren-1-ylphenyl)fluoren-2-yl]-6-phenylpyrene
CID 156656858
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
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
7-tert-butyl-1-[2-[7-[7-[2-(7-tert-butylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;7-tert-butyl-1-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[7-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;4-[2-[7-[9,9-dimethyl-7-(2-pyren-4-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene;1-[2-[9,9-dimethyl-7-(2-pyren-1-ylphenyl)fluoren-2-yl]phenyl]pyrene;molecular hydrogen
CID 159314429
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
2-[3-[6-(9,9-dimethyl-7-phenylfluoren-2-yl)naphthalen-2-yl]phenyl]triphenylene
CID 58569367
1-[3-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethyl-7-pyren-1-ylfluoren-2-yl)phenyl]pyrene;1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(3-pyren-1-ylphenyl)pyrene
CID 158441814
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
9-tert-butyl-2-(9,9-dimethylfluoren-2-yl)phenanthrene
CID 123587872
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058

Frequently Asked Questions

What is the IUPAC name of 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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?
The IUPAC name of 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 123399996) is 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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.
What is the SMILES notation for 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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?
The canonical SMILES for 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 is CC(C)(C)c1ccc2ccc3c(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc7c8ccccc8c8ccccc8c7cc5-6)cc4-c4ccccc4)ccc4ccc1c2c43.
What is the InChIKey of 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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?
The InChIKey is NNBPFRJRSOVTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44/c1-58(2,3)53-30-24-37-20-28-47-44(25-19-36-21-29-48(53)57(37)56(36)47)45-26-22-38(31-49(45)35-13-7-6-8-14-35)39-23-27-46-52-33-50-42-17-11-9-15-40(42)41-16-10-12-18-43(41)51(50)34-55(52)59(4,5)54(46)32-39/h6-34H,1-5H3.
What are the key properties of 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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?
20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 has a molecular weight of 753.00 g/mol, XLogP of 16.65, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-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 is sourced from PubChem (CID 123399996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).