16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

C43H30 — CID 123876471

IUPAC16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4c4ccccc4c3c21
InChIInChI=1S/C43H30/c1-43(2)40-19-11-10-17-35(40)38-25-24-37-34-21-20-28(26-39(34)33-16-8-9-18-36(33)41(37)42(38)43)30-23-22-29(27-12-4-3-5-13-27)31-14-6-7-15-32(30)31/h3-26H,1-2H3
InChIKeyGYMKLEABORVSHX-UHFFFAOYSA-N
MW546.71 g/mol
LogP11.94
Rot. Bonds2

About 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene

16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (PubChem CID 123876471) has the molecular formula C43H30 and a molecular weight of 546.71 g/mol. Its IUPAC name is 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.

Molecular Properties

Compound Name16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
PubChem CID123876471
Molecular FormulaC43H30
Molecular Weight546.71 g/mol
Exact Mass546.23
IUPAC Name16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4c4ccccc4c3c21
InChIInChI=1S/C43H30/c1-43(2)40-19-11-10-17-35(40)38-25-24-37-34-21-20-28(26-39(34)33-16-8-9-18-36(33)41(37)42(38)43)30-23-22-29(27-12-4-3-5-13-27)31-14-6-7-15-32(30)31/h3-26H,1-2H3
InChIKeyGYMKLEABORVSHX-UHFFFAOYSA-N
XLogP11.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene with MolForge

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Related Compounds

2-[4-(16,16-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaenyl)phenyl]-4-(4-phenylphenyl)quinazoline
CID 118472825
2-[5-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-4,6-diphenylpyridine
CID 138599907
2-[2-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 118921002
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 118472849
5,5,19,19-tetramethyl-2,16-diphenylheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6,8,10,13,16,18(26),20,22,24,27-tridecaene
CID 58142415
4-[3-(16,16-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]dibenzothiophene;16,16-dimethyl-20-[3-[3-(3-phenylphenyl)phenyl]phenyl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene;16,16-dimethyl-20-(3-triphenylen-2-ylphenyl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 160676087
6,12-bis(9,9-dimethylfluoren-2-yl)-2-naphthalen-1-ylchrysene
CID 58511709
2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]triphenylene;9-(9,9-dimethylfluoren-2-yl)-10-[4-(2-phenylphenyl)phenyl]anthracene;methane;9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 160677802
2-[4-[5-(9,9-dimethylfluoren-3-yl)triphenylen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 138600050
2-[10-(9,9-dimethylfluoren-2-yl)triphenylen-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138600144
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-[7-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]naphthalen-2-yl]triphenylene
CID 58569633

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The IUPAC name of 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene (CID 123876471) is 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene.
What is the SMILES notation for 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The canonical SMILES for 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is CC1(C)c2ccccc2-c2ccc3c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4c4ccccc4c3c21.
What is the InChIKey of 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
The InChIKey is GYMKLEABORVSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30/c1-43(2)40-19-11-10-17-35(40)38-25-24-37-34-21-20-28(26-39(34)33-16-8-9-18-36(33)41(37)42(38)43)30-23-22-29(27-12-4-3-5-13-27)31-14-6-7-15-32(30)31/h3-26H,1-2H3.
What are the key properties of 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene?
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene has a molecular weight of 546.71 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene is sourced from PubChem (CID 123876471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).