21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C49H32 — CID 145333784

IUPAC21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3ccc4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C49H32/c1-49(2)47-37(15-8-16-43(47)46-40-13-5-3-11-38(40)39-12-4-6-14-42(39)48(46)49)34-22-18-29-17-21-33(27-35(29)28-34)36-25-23-32-20-19-30-9-7-10-31-24-26-41(36)45(32)44(30)31/h3-28H,1-2H3
InChIKeyXZOSVMCBMPITCO-UHFFFAOYSA-N
MW620.80 g/mol
LogP13.68
Rot. Bonds2

About 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 145333784) has the molecular formula C49H32 and a molecular weight of 620.80 g/mol. Its IUPAC name is 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID145333784
Molecular FormulaC49H32
Molecular Weight620.80 g/mol
Exact Mass620.25
IUPAC Name21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3ccc4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C49H32/c1-49(2)47-37(15-8-16-43(47)46-40-13-5-3-11-38(40)39-12-4-6-14-42(39)48(46)49)34-22-18-29-17-21-33(27-35(29)28-34)36-25-23-32-20-19-30-9-7-10-31-24-26-41(36)45(32)44(30)31/h3-28H,1-2H3
InChIKeyXZOSVMCBMPITCO-UHFFFAOYSA-N
XLogP13.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

25,25-dimethyl-20-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725746
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1-[6-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)naphthalen-2-yl]pyrene
CID 59217278
21,21-dimethyl-18-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-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 158807784
19-naphthalen-2-ylhexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaene
CID 140710714
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742066
1-naphthalen-2-yl-7-(10-phenylanthracen-9-yl)pyrene
CID 142727128
16,16-dimethyl-5,12-dinaphthalen-2-ylheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2,4,6,8,10,12,14,18,20,22,24,26,28-tetradecaene
CID 171742798
anthracene;chrysene;21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene;phenanthrene;picene;pyrene;tetracene
CID 160670506
1-[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 123435588

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-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 145333784) is 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC1(C)c2c(-c3ccc4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3)cccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is XZOSVMCBMPITCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32/c1-49(2)47-37(15-8-16-43(47)46-40-13-5-3-11-38(40)39-12-4-6-14-42(39)48(46)49)34-22-18-29-17-21-33(27-35(29)28-34)36-25-23-32-20-19-30-9-7-10-31-24-26-41(36)45(32)44(30)31/h3-28H,1-2H3.
What are the key properties of 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 620.80 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-19-(7-pyren-1-ylnaphthalen-2-yl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 145333784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).