25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

C47H32 — CID 140725303

IUPAC25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc1c1ccccc21
InChIInChI=1S/C47H32/c1-47(2)43-26-24-29-13-3-6-17-34(29)44(43)45-39-22-12-11-21-38(39)42-28-31(23-25-40(42)46(45)47)33-16-7-8-19-36(33)41-27-30-14-4-5-15-32(30)35-18-9-10-20-37(35)41/h3-28H,1-2H3
InChIKeyGDJNSEQKTRUWDA-UHFFFAOYSA-N
MW596.77 g/mol
LogP13.09
Rot. Bonds2

About 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 140725303) has the molecular formula C47H32 and a molecular weight of 596.77 g/mol. Its IUPAC name is 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

Compound Name25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
PubChem CID140725303
Molecular FormulaC47H32
Molecular Weight596.77 g/mol
Exact Mass596.25
IUPAC Name25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc1c1ccccc21
InChIInChI=1S/C47H32/c1-47(2)43-26-24-29-13-3-6-17-34(29)44(43)45-39-22-12-11-21-38(39)42-28-31(23-25-40(42)46(45)47)33-16-7-8-19-36(33)41-27-30-14-4-5-15-32(30)35-18-9-10-20-37(35)41/h3-28H,1-2H3
InChIKeyGDJNSEQKTRUWDA-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene with MolForge

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Related Compounds

5-anthracen-9-yl-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725431
25,25-dimethyl-5-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725728
25,25-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
CID 140725905
21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724547
21,21-dimethyl-17-(10-phenanthren-3-ylanthracen-9-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724763
5'-(3-phenanthren-9-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962241
7,7-dimethyl-8-[4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724149
21,21-dimethyl-16-[10-(2-naphthalen-2-ylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724697
21,21-dimethyl-16-[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 140724892
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;15,15-dimethylhexacyclo[12.11.0.02,11.05,10.016,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene;ethane
CID 158558061
3-[10-[3-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121430566
21,21-dimethyl-17-[4-(10-phenanthren-3-ylanthracen-9-yl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724532

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The IUPAC name of 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (CID 140725303) is 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.
What is the SMILES notation for 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The canonical SMILES for 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is CC1(C)c2ccc3ccccc3c2-c2c1c1ccc(-c3ccccc3-c3cc4ccccc4c4ccccc34)cc1c1ccccc21.
What is the InChIKey of 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
The InChIKey is GDJNSEQKTRUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32/c1-47(2)43-26-24-29-13-3-6-17-34(29)44(43)45-39-22-12-11-21-38(39)42-28-31(23-25-40(42)46(45)47)33-16-7-8-19-36(33)41-27-30-14-4-5-15-32(30)35-18-9-10-20-37(35)41/h3-28H,1-2H3.
What are the key properties of 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?
25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 596.77 g/mol, XLogP of 13.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-dimethyl-5-(2-phenanthren-9-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 140725303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).